3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid

C12H9NO4S — CID 113326109

IUPAC3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H9NO4S/c1-7-2-3-11(18-7)8-4-9(12(14)15)6-10(5-8)13(16)17/h2-6H,1H3,(H,14,15)
InChIKeyLASWWNZDNDZMBB-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.33
Rot. Bonds3

About 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid

3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid (PubChem CID 113326109) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
PubChem CID113326109
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H9NO4S/c1-7-2-3-11(18-7)8-4-9(12(14)15)6-10(5-8)13(16)17/h2-6H,1H3,(H,14,15)
InChIKeyLASWWNZDNDZMBB-UHFFFAOYSA-N
XLogP3.33
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.33
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 3-(5-methylthiophen-2-yl)-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 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid?
The IUPAC name of 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid (CID 113326109) is 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid is Cc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid?
The InChIKey is LASWWNZDNDZMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-7-2-3-11(18-7)8-4-9(12(14)15)6-10(5-8)13(16)17/h2-6H,1H3,(H,14,15).
What are the key properties of 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid?
3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid has a molecular weight of 263.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 113326109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).