2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid

C15H14N2O4 — CID 103245839

IUPAC2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c18-15(19)13-7-3-1-5-11(13)9-16-10-12-6-2-4-8-14(12)17(20)21/h1-8,16H,9-10H2,(H,18,19)
InChIKeyYKJGQAFDVKFZKM-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.58
Rot. Bonds6

About 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid

2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid (PubChem CID 103245839) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
PubChem CID103245839
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c18-15(19)13-7-3-1-5-11(13)9-16-10-12-6-2-4-8-14(12)17(20)21/h1-8,16H,9-10H2,(H,18,19)
InChIKeyYKJGQAFDVKFZKM-UHFFFAOYSA-N
XLogP2.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.58
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-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid
CID 71156702
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
(2-nitrophenyl)methylcarbamic acid
CID 18621803
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
benzene;2-nitrobenzoic acid
CID 19891435
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
CID 107367819
(E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid
CID 103245821
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)methanamine;oxalic acid
CID 17367692
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
CID 141007938
2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
CID 107281821

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid (CID 103245839) is 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid is O=C(O)c1ccccc1CNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid?
The InChIKey is YKJGQAFDVKFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-15(19)13-7-3-1-5-11(13)9-16-10-12-6-2-4-8-14(12)17(20)21/h1-8,16H,9-10H2,(H,18,19).
What are the key properties of 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid?
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 103245839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).