3-[(2-methyl-6-nitroanilino)methyl]benzoic acid

C15H14N2O4 — CID 115551027

IUPAC3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
SMILESCc1cccc([N+](=O)[O-])c1NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H14N2O4/c1-10-4-2-7-13(17(20)21)14(10)16-9-11-5-3-6-12(8-11)15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyTXQWZQRYBNGVSI-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.21
Rot. Bonds5

About 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid

3-[(2-methyl-6-nitroanilino)methyl]benzoic acid (PubChem CID 115551027) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
PubChem CID115551027
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
SMILESCc1cccc([N+](=O)[O-])c1NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H14N2O4/c1-10-4-2-7-13(17(20)21)14(10)16-9-11-5-3-6-12(8-11)15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyTXQWZQRYBNGVSI-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

3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
CID 108745394
2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
CID 115551034
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300
3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
CID 62084425

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid?
The IUPAC name of 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid (CID 115551027) is 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid is Cc1cccc([N+](=O)[O-])c1NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid?
The InChIKey is TXQWZQRYBNGVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-4-2-7-13(17(20)21)14(10)16-9-11-5-3-6-12(8-11)15(18)19/h2-8,16H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid?
3-[(2-methyl-6-nitroanilino)methyl]benzoic 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 3-[(2-methyl-6-nitroanilino)methyl]benzoic acid is sourced from PubChem (CID 115551027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).