3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid

C20H16N2O4 — CID 67803280

IUPAC3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H16N2O4/c23-20(24)17-7-4-8-18(22(25)26)19(17)21-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,21H,13H2,(H,23,24)
InChIKeyYROBHOFGBAUZCR-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.57
Rot. Bonds6

About 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid

3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid (PubChem CID 67803280) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
PubChem CID67803280
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H16N2O4/c23-20(24)17-7-4-8-18(22(25)26)19(17)21-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,21H,13H2,(H,23,24)
InChIKeyYROBHOFGBAUZCR-UHFFFAOYSA-N
XLogP4.57
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.57
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

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid?
The IUPAC name of 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid (CID 67803280) is 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid?
The InChIKey is YROBHOFGBAUZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-20(24)17-7-4-8-18(22(25)26)19(17)21-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,21H,13H2,(H,23,24).
What are the key properties of 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid?
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid has a molecular weight of 348.36 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 67803280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).