4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid

C14H11BrN2O4 — CID 114385557

IUPAC4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11BrN2O4/c15-11-4-1-10(13(7-11)17(20)21)8-16-12-5-2-9(3-6-12)14(18)19/h1-7,16H,8H2,(H,18,19)
InChIKeyZUVGVOWREPSZJZ-UHFFFAOYSA-N
MW351.16 g/mol
LogP3.67
Rot. Bonds5

About 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid

4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid (PubChem CID 114385557) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
PubChem CID114385557
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11BrN2O4/c15-11-4-1-10(13(7-11)17(20)21)8-16-12-5-2-9(3-6-12)14(18)19/h1-7,16H,8H2,(H,18,19)
InChIKeyZUVGVOWREPSZJZ-UHFFFAOYSA-N
XLogP3.67
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 53.67
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

N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700650
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 107584873
4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
CID 163326602
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838325

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid (CID 114385557) is 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid?
The InChIKey is ZUVGVOWREPSZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c15-11-4-1-10(13(7-11)17(20)21)8-16-12-5-2-9(3-6-12)14(18)19/h1-7,16H,8H2,(H,18,19).
What are the key properties of 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid?
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid has a molecular weight of 351.16 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid is sourced from PubChem (CID 114385557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).