2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid

C16H14N2O6 — CID 891508

IUPAC2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-24-14-7-4-11(9-13(14)18(22)23)16(21)17-12-5-2-10(3-6-12)8-15(19)20/h2-7,9H,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyQDBCXCKLEZLHTK-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.48
Rot. Bonds6

About 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid

2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid (PubChem CID 891508) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
PubChem CID891508
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-24-14-7-4-11(9-13(14)18(22)23)16(21)17-12-5-2-10(3-6-12)8-15(19)20/h2-7,9H,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyQDBCXCKLEZLHTK-UHFFFAOYSA-N
XLogP2.48
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
2-[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]acetic acid
CID 17341898
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
4-methoxy-3-nitro-N-(6-phenylmethoxy-3-pyridinyl)benzamide
CID 55879438
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419
N-[4-(dipropylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1293951
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid (CID 891508) is 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid is COc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid?
The InChIKey is QDBCXCKLEZLHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-24-14-7-4-11(9-13(14)18(22)23)16(21)17-12-5-2-10(3-6-12)8-15(19)20/h2-7,9H,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid?
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid has a molecular weight of 330.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 891508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).