| CAS Number | 881041-27-6 |
| Catalog Number | AG00IEXV(AGN-PC-0WOJTK) |
| Chemical Name | 5-(3,4-Dimethylphenyl)-1-(2-methoxy-5-nitrophenyl)-2-methyl-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 5-(3,4-dimethylphenyl)-1-(2-methoxy-5-nitrophenyl)-2-methylpyrrole-3-carboxylic acid |
| InChI | InChI=1S/C21H20N2O5/c1-12-5-6-15(9-13(12)2)18-11-17(21(24)25)14(3)22(18)19-10-16(23(26)27)7-8-20(19)28-4/h5-11H,1-4H3,(H,24,25) |
| InChI Key | CKZDGNNNDJGYPJ-UHFFFAOYSA-N |
| MDL Number | MFCD06653473 |
| Molecular Formula | C21H20N2O5 |
| Molecular Weight | 380.3939 |
| SMILES | CC1=C(C=C(C=C1)C2=CC(=C(N2C3=C(C=CC(=C3)[N+](=O)[O-])OC)C)C(=O)O)C |
| Synonyms | 5-(3,4-dimethylphenyl)-1-(2-methoxy-5-nitrophenyl)-2-methyl-1H-pyrrole-3-carboxylic acid,
881041-27-6,
AC1NFXAC,
MPE-7485,
ZINC4237781,
ZX-BK001519,
BBL021107,
KM4425,
MFCD06653473,
STK893813,
AKOS001476817,
MCULE-1478709368,
5-(3,4-dimethylphenyl)-1-(2-methoxy-5-nitrophenyl)-2-methylpyrrole-3-carboxylic acid,
CID4715360,
5-(3,4-dimethylphenyl)-1-(2-methoxy-5-nitro-phenyl)-2-methyl-pyrrole-3-carboxylic Acid,
|
| Complexity | 580 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 380.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 380.4g/mol |
| Monoisotopic Mass | 380.137g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 97.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number