3-methyl-4-nitrobenzoic acid

C8H7NO4 — CID 18370

IUPAC3-methyl-4-nitrobenzoic acid
SMILESCc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyXDTTUTIFWDAMIX-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.60
Rot. Bonds2

About 3-methyl-4-nitrobenzoic acid

3-methyl-4-nitrobenzoic acid (PubChem CID 18370) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 3-methyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-methyl-4-nitrobenzoic acid
PubChem CID18370
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name3-methyl-4-nitrobenzoic acid
SMILESCc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyXDTTUTIFWDAMIX-UHFFFAOYSA-N
XLogP1.60
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitrobenzoic acid?
The IUPAC name of 3-methyl-4-nitrobenzoic acid (CID 18370) is 3-methyl-4-nitrobenzoic acid.
What is the SMILES notation for 3-methyl-4-nitrobenzoic acid?
The canonical SMILES for 3-methyl-4-nitrobenzoic acid is Cc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitrobenzoic acid?
The InChIKey is XDTTUTIFWDAMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11).
What are the key properties of 3-methyl-4-nitrobenzoic acid?
3-methyl-4-nitrobenzoic acid has a molecular weight of 181.15 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitrobenzoic acid is sourced from PubChem (CID 18370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).