3-[(3-methyl-4-nitroanilino)methyl]benzoic acid

C15H14N2O4 — CID 60893894

IUPAC3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
SMILESCc1cc(NCc2cccc(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-7-13(5-6-14(10)17(20)21)16-9-11-3-2-4-12(8-11)15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyYVCDGFJFNCPVNP-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.21
Rot. Bonds5

About 3-[(3-methyl-4-nitroanilino)methyl]benzoic acid

3-[(3-methyl-4-nitroanilino)methyl]benzoic acid (PubChem CID 60893894) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[(3-methyl-4-nitroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
PubChem CID60893894
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
SMILESCc1cc(NCc2cccc(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-7-13(5-6-14(10)17(20)21)16-9-11-3-2-4-12(8-11)15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyYVCDGFJFNCPVNP-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]benzamide
CID 60969386
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
CID 108745394
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-nitroanilino)methyl]benzoic acid?
The IUPAC name of 3-[(3-methyl-4-nitroanilino)methyl]benzoic acid (CID 60893894) is 3-[(3-methyl-4-nitroanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-4-nitroanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(3-methyl-4-nitroanilino)methyl]benzoic acid is Cc1cc(NCc2cccc(C(=O)O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-methyl-4-nitroanilino)methyl]benzoic acid?
The InChIKey is YVCDGFJFNCPVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-7-13(5-6-14(10)17(20)21)16-9-11-3-2-4-12(8-11)15(18)19/h2-8,16H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(3-methyl-4-nitroanilino)methyl]benzoic acid?
3-[(3-methyl-4-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-[(3-methyl-4-nitroanilino)methyl]benzoic acid is sourced from PubChem (CID 60893894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).