| CAS Number | 71556-70-2 |
| Catalog Number | AG0064U4(AGN-PC-00IZBV) |
| Chemical Name | hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one |
| EC Number | 275-618-9 |
| IUPAC Name | 1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one |
| InChI | InChI=1S/C13H19NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h9,12H,2-8H2,1H3 |
| InChI Key | XJZQHHIPUDRJGJ-UHFFFAOYSA-N |
| MDL Number | MFCD18432446 |
| Molecular Formula | C13H19NO2 |
| Molecular Weight | 221.2955 |
| SMILES | O=C1CCCC(=C1)C1CCCCN(C1=O)C |
| Synonyms | 71556-70-2,
1-Methyl-3-(3-oxocyclohex-1-en-1-yl)azepan-2-one,
Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one,
1-METHYL-3-(3-OXO-1-CYCLOHEXEN-1-YL)-2-AZEPANONE,
1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one,
EINECS 275-618-9,
SCHEMBL11170435,
CTK5D4651,
XJZQHHIPUDRJGJ-UHFFFAOYSA-N,
MFCD18432446,
AKOS022173543,
QC-1538,
AC-24409,
DA-17673,
AX8281951,
FT-0703306,
Hexahydro-1-methyl-3-(3-oxocyclohexen-1-yl)-2H-azepin-2-one,
2H-Azepin-2-one,hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-,
C13-H19-N-O2,
CID11970583,
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| Complexity | 333 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.142g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.3g/mol |
| Monoisotopic Mass | 221.142g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
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Certificate of Analysis
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