4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid

C12H9NO3 — CID 155538346

IUPAC4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid
SMILESC=C1NC(=O)C=C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H9NO3/c1-7-10(6-11(14)13-7)8-2-4-9(5-3-8)12(15)16/h2-6H,1H2,(H,13,14)(H,15,16)
InChIKeyNMDGQLNWVCEMIF-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.41
Rot. Bonds2

About 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid

4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid (PubChem CID 155538346) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid
PubChem CID155538346
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid
SMILESC=C1NC(=O)C=C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H9NO3/c1-7-10(6-11(14)13-7)8-2-4-9(5-3-8)12(15)16/h2-6H,1H2,(H,13,14)(H,15,16)
InChIKeyNMDGQLNWVCEMIF-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic 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-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid?
The IUPAC name of 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid (CID 155538346) is 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid.
What is the SMILES notation for 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid?
The canonical SMILES for 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid is C=C1NC(=O)C=C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid?
The InChIKey is NMDGQLNWVCEMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-7-10(6-11(14)13-7)8-2-4-9(5-3-8)12(15)16/h2-6H,1H2,(H,13,14)(H,15,16).
What are the key properties of 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid?
4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylidene-5-oxopyrrol-3-yl)benzoic acid is sourced from PubChem (CID 155538346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).