4-(dimethylamino)-3-nitrobenzoic acid

C9H10N2O4 — CID 3684804

IUPAC4-(dimethylamino)-3-nitrobenzoic acid
SMILESCN(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-10(2)7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5H,1-2H3,(H,12,13)
InChIKeyZXBMWJZLUDXEPS-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.36
Rot. Bonds3

About 4-(dimethylamino)-3-nitrobenzoic acid

4-(dimethylamino)-3-nitrobenzoic acid (PubChem CID 3684804) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4-(dimethylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-3-nitrobenzoic acid
PubChem CID3684804
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name4-(dimethylamino)-3-nitrobenzoic acid
SMILESCN(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-10(2)7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5H,1-2H3,(H,12,13)
InChIKeyZXBMWJZLUDXEPS-UHFFFAOYSA-N
XLogP1.36
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
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'}

Analyze 4-(dimethylamino)-3-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 4-(dimethylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(dimethylamino)-3-nitrobenzoic acid (CID 3684804) is 4-(dimethylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(dimethylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(dimethylamino)-3-nitrobenzoic acid is CN(C)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dimethylamino)-3-nitrobenzoic acid?
The InChIKey is ZXBMWJZLUDXEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-10(2)7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5H,1-2H3,(H,12,13).
What are the key properties of 4-(dimethylamino)-3-nitrobenzoic acid?
4-(dimethylamino)-3-nitrobenzoic acid has a molecular weight of 210.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 3684804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).