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

C16H13N3O6 — CID 45434704

IUPAC2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13N3O6/c20-14(21)9-17-15(22)10-4-6-12(7-5-10)18-16(23)11-2-1-3-13(8-11)19(24)25/h1-8H,9H2,(H,17,22)(H,18,23)(H,20,21)
InChIKeyHNJUDSWFJUWKEO-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.66
Rot. Bonds6

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

2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid (PubChem CID 45434704) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
PubChem CID45434704
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13N3O6/c20-14(21)9-17-15(22)10-4-6-12(7-5-10)18-16(23)11-2-1-3-13(8-11)19(24)25/h1-8H,9H2,(H,17,22)(H,18,23)(H,20,21)
InChIKeyHNJUDSWFJUWKEO-UHFFFAOYSA-N
XLogP1.66
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.66
H-Bond Donors ≤ 53
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-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 121062107
N-[4-(2-methoxyethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 17218194
N-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 26679344
2-[[4-[(3-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434759
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
CID 114310201

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid (CID 45434704) is 2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid?
The InChIKey is HNJUDSWFJUWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-14(21)9-17-15(22)10-4-6-12(7-5-10)18-16(23)11-2-1-3-13(8-11)19(24)25/h1-8H,9H2,(H,17,22)(H,18,23)(H,20,21).
What are the key properties of 2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid?
2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid has a molecular weight of 343.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 45434704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).