| CAS Number | 915037-28-4 |
| Catalog Number | AG00IGQE |
| Chemical Name | (6-Nitro-indol-1-yl)-acetic acid ethyl ester |
| IUPAC Name | ethyl 2-(6-nitroindol-1-yl)acetate |
| InChI | InChI=1S/C12H12N2O4/c1-2-18-12(15)8-13-6-5-9-3-4-10(14(16)17)7-11(9)13/h3-7H,2,8H2,1H3 |
| InChI Key | VGDUQCDAGWCFCT-UHFFFAOYSA-N |
| MDL Number | MFCD11535776 |
| Molecular Formula | C12H12N2O4 |
| Molecular Weight | 248.2347 |
| SMILES | CCOC(=O)CN1C=CC2=CC=C(C=C12)[N+]([O-])=O |
| Synonyms | Ethyl 2-(6-nitro-1H-indol-1-yl)acetate,
915037-28-4,
(6-Nitro-indol-1-yl)-acetic acid ethyl ester,
SCHEMBL1122247,
VGDUQCDAGWCFCT-UHFFFAOYSA-N,
ZX-AH054497,
MFCD11535776,
ZINC37222318,
ABA-1002737,
AS-40586,
Ethyl (6-nitro-1H-indol-1-yl)acetate,
|
| Complexity | 329 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.08g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.238g/mol |
| Monoisotopic Mass | 248.08g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 77A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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