| CAS Number | 872136-15-7 |
| Catalog Number | AG00GUFF |
| Chemical Name | 1-(4-Isopropylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde |
| IUPAC Name | 2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbaldehyde |
| InChI | InChI=1S/C16H19NO/c1-11(2)14-5-7-16(8-6-14)17-12(3)9-15(10-18)13(17)4/h5-11H,1-4H3 |
| InChI Key | PDMHHKSGMABDFI-UHFFFAOYSA-N |
| MDL Number | MFCD02629374 |
| Molecular Formula | C16H19NO |
| Molecular Weight | 241.3282 |
| SMILES | O=CC1=C(C)N(C2=CC=C(C(C)C)C=C2)C(C)=C1 |
| Synonyms | 1-(4-isopropylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde,
872136-15-7,
2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrrole-3-carbaldehyde,
2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbaldehyde,
AC1NHDI0,
AC1Q1OMG,
SCHEMBL17802794,
CTK7H8934,
ZINC5587453,
AKOS000285795,
NE29735,
EN300-86838,
J-503335,
CID4763740,
|
| Complexity | 281 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.334g/mol |
| Monoisotopic Mass | 241.147g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 22A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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