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

C14H11BrN2O4 — CID 107281821

IUPAC2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C14H11BrN2O4/c15-12-7-10(5-6-11(12)14(18)19)16-8-9-3-1-2-4-13(9)17(20)21/h1-7,16H,8H2,(H,18,19)
InChIKeyKVPXJEPKHJUXCN-UHFFFAOYSA-N
MW351.16 g/mol
LogP3.67
Rot. Bonds5

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

2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid (PubChem CID 107281821) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
PubChem CID107281821
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C14H11BrN2O4/c15-12-7-10(5-6-11(12)14(18)19)16-8-9-3-1-2-4-13(9)17(20)21/h1-7,16H,8H2,(H,18,19)
InChIKeyKVPXJEPKHJUXCN-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

2-fluoro-5-[(2-nitrophenyl)methylamino]benzoic acid
CID 43727807
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
CID 142689334
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
2-amino-5-[(2-bromophenyl)methylamino]benzoic acid
CID 61413975
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid?
The IUPAC name of 2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid (CID 107281821) is 2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid?
The canonical SMILES for 2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid?
The InChIKey is KVPXJEPKHJUXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c15-12-7-10(5-6-11(12)14(18)19)16-8-9-3-1-2-4-13(9)17(20)21/h1-7,16H,8H2,(H,18,19).
What are the key properties of 2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid?
2-bromo-4-[(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 2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid is sourced from PubChem (CID 107281821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).