4-(2H-quinazolin-3-yl)but-2-enoic acid

C12H12N2O2 — CID 91057806

IUPAC4-(2H-quinazolin-3-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C=c2ccccc2=NC1
InChIInChI=1S/C12H12N2O2/c15-12(16)6-3-7-14-8-10-4-1-2-5-11(10)13-9-14/h1-6,8H,7,9H2,(H,15,16)
InChIKeyVSMYOTMXRPQCMG-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.04
Rot. Bonds3

About 4-(2H-quinazolin-3-yl)but-2-enoic acid

4-(2H-quinazolin-3-yl)but-2-enoic acid (PubChem CID 91057806) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(2H-quinazolin-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(2H-quinazolin-3-yl)but-2-enoic acid
PubChem CID91057806
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-(2H-quinazolin-3-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C=c2ccccc2=NC1
InChIInChI=1S/C12H12N2O2/c15-12(16)6-3-7-14-8-10-4-1-2-5-11(10)13-9-14/h1-6,8H,7,9H2,(H,15,16)
InChIKeyVSMYOTMXRPQCMG-UHFFFAOYSA-N
XLogP-0.04
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2H-quinazolin-3-yl)but-2-enoic 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-(2H-quinazolin-3-yl)but-2-enoic acid?
The IUPAC name of 4-(2H-quinazolin-3-yl)but-2-enoic acid (CID 91057806) is 4-(2H-quinazolin-3-yl)but-2-enoic acid.
What is the SMILES notation for 4-(2H-quinazolin-3-yl)but-2-enoic acid?
The canonical SMILES for 4-(2H-quinazolin-3-yl)but-2-enoic acid is O=C(O)C=CCN1C=c2ccccc2=NC1.
What is the InChIKey of 4-(2H-quinazolin-3-yl)but-2-enoic acid?
The InChIKey is VSMYOTMXRPQCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)6-3-7-14-8-10-4-1-2-5-11(10)13-9-14/h1-6,8H,7,9H2,(H,15,16).
What are the key properties of 4-(2H-quinazolin-3-yl)but-2-enoic acid?
4-(2H-quinazolin-3-yl)but-2-enoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-quinazolin-3-yl)but-2-enoic acid is sourced from PubChem (CID 91057806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).