5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid

C14H11ClN2O4 — CID 45444222

IUPAC5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(NCc2cccc(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O4/c15-10-3-1-2-9(6-10)8-16-11-4-5-13(17(20)21)12(7-11)14(18)19/h1-7,16H,8H2,(H,18,19)
InChIKeyCEFNZUIANUYHDH-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.56
Rot. Bonds5

About 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid

5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid (PubChem CID 45444222) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
PubChem CID45444222
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(NCc2cccc(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O4/c15-10-3-1-2-9(6-10)8-16-11-4-5-13(17(20)21)12(7-11)14(18)19/h1-7,16H,8H2,(H,18,19)
InChIKeyCEFNZUIANUYHDH-UHFFFAOYSA-N
XLogP3.56
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.56
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

4-[(3-chlorophenyl)methylamino]phthalic acid
CID 67019673
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
N-benzyl-3,4-dinitroaniline
CID 3154285
N-[(3-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707301
N-[(3-chlorophenyl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80919615
5-(hex-5-ynylamino)-2-nitrobenzoic acid
CID 106213749
4-[(3-chlorophenyl)methylamino]pyridine-2-carboxylic acid
CID 62533427

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid?
The IUPAC name of 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid (CID 45444222) is 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid is O=C(O)c1cc(NCc2cccc(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid?
The InChIKey is CEFNZUIANUYHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c15-10-3-1-2-9(6-10)8-16-11-4-5-13(17(20)21)12(7-11)14(18)19/h1-7,16H,8H2,(H,18,19).
What are the key properties of 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid?
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid has a molecular weight of 306.71 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 45444222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).