2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid

C15H14N2O4 — CID 60661537

IUPAC2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
SMILESCc1ccccc1CNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H14N2O4/c1-10-4-2-3-5-11(10)9-16-14-7-6-12(17(20)21)8-13(14)15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyFWPQQTVUXCZBPE-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.21
Rot. Bonds5

About 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid

2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid (PubChem CID 60661537) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
PubChem CID60661537
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
SMILESCc1ccccc1CNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H14N2O4/c1-10-4-2-3-5-11(10)9-16-14-7-6-12(17(20)21)8-13(14)15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyFWPQQTVUXCZBPE-UHFFFAOYSA-N
XLogP3.21
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.21
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-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
CID 106034518
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
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2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
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5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
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CID 113487682

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid (CID 60661537) is 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid is Cc1ccccc1CNc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid?
The InChIKey is FWPQQTVUXCZBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-4-2-3-5-11(10)9-16-14-7-6-12(17(20)21)8-13(14)15(18)19/h2-8,16H,9H2,1H3,(H,18,19).
What are the key properties of 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid?
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid has a molecular weight of 286.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 60661537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).