2-(dimethylamino)-5-nitrobenzoic acid

C9H10N2O4 — CID 2804676

IUPAC2-(dimethylamino)-5-nitrobenzoic acid
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H10N2O4/c1-10(2)8-4-3-6(11(14)15)5-7(8)9(12)13/h3-5H,1-2H3,(H,12,13)
InChIKeyDOWIJKGYCPKWNC-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.36
Rot. Bonds3

About 2-(dimethylamino)-5-nitrobenzoic acid

2-(dimethylamino)-5-nitrobenzoic acid (PubChem CID 2804676) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-(dimethylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-5-nitrobenzoic acid
PubChem CID2804676
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-(dimethylamino)-5-nitrobenzoic acid
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H10N2O4/c1-10(2)8-4-3-6(11(14)15)5-7(8)9(12)13/h3-5H,1-2H3,(H,12,13)
InChIKeyDOWIJKGYCPKWNC-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)-5-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 2-(dimethylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(dimethylamino)-5-nitrobenzoic acid (CID 2804676) is 2-(dimethylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(dimethylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(dimethylamino)-5-nitrobenzoic acid is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(dimethylamino)-5-nitrobenzoic acid?
The InChIKey is DOWIJKGYCPKWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-10(2)8-4-3-6(11(14)15)5-7(8)9(12)13/h3-5H,1-2H3,(H,12,13).
What are the key properties of 2-(dimethylamino)-5-nitrobenzoic acid?
2-(dimethylamino)-5-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 2-(dimethylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 2804676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).