2-[3-(2-nitrophenyl)propanoylamino]benzoic acid

C16H14N2O5 — CID 141007938

IUPAC2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)O
InChIInChI=1S/C16H14N2O5/c19-15(17-13-7-3-2-6-12(13)16(20)21)10-9-11-5-1-4-8-14(11)18(22)23/h1-8H,9-10H2,(H,17,19)(H,20,21)
InChIKeyOFVAGXHNWBFQGM-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.86
Rot. Bonds6

About 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid

2-[3-(2-nitrophenyl)propanoylamino]benzoic acid (PubChem CID 141007938) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
PubChem CID141007938
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)O
InChIInChI=1S/C16H14N2O5/c19-15(17-13-7-3-2-6-12(13)16(20)21)10-9-11-5-1-4-8-14(11)18(22)23/h1-8H,9-10H2,(H,17,19)(H,20,21)
InChIKeyOFVAGXHNWBFQGM-UHFFFAOYSA-N
XLogP2.86
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272931
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
CID 107367819
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
2-[[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 3939264
2-(2-nitrophenyl)-N-(2-phenylphenyl)acetamide
CID 888362
N-(2-benzylphenyl)-2-(2-nitrophenyl)acetamide
CID 26880181
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
N-(2-bromophenyl)-2-(2-nitrophenyl)acetamide
CID 885126
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
benzene;2-nitrobenzoic acid
CID 19891435

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid (CID 141007938) is 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid is O=C(CCc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid?
The InChIKey is OFVAGXHNWBFQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-15(17-13-7-3-2-6-12(13)16(20)21)10-9-11-5-1-4-8-14(11)18(22)23/h1-8H,9-10H2,(H,17,19)(H,20,21).
What are the key properties of 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid?
2-[3-(2-nitrophenyl)propanoylamino]benzoic acid has a molecular weight of 314.30 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-nitrophenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 141007938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).