2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid

C10H11NO2 — CID 123566270

IUPAC2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid
SMILESC=CC(C(=O)O)=C1N=CC=CC1C
InChIInChI=1S/C10H11NO2/c1-3-8(10(12)13)9-7(2)5-4-6-11-9/h3-7H,1H2,2H3,(H,12,13)
InChIKeyKVKHKZYEMSZPCA-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.79
Rot. Bonds2

About 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid

2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid (PubChem CID 123566270) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid.

Molecular Properties

Compound Name2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid
PubChem CID123566270
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid
SMILESC=CC(C(=O)O)=C1N=CC=CC1C
InChIInChI=1S/C10H11NO2/c1-3-8(10(12)13)9-7(2)5-4-6-11-9/h3-7H,1H2,2H3,(H,12,13)
InChIKeyKVKHKZYEMSZPCA-UHFFFAOYSA-N
XLogP1.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-3H-pyridin-2-ylidene)but-3-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 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid?
The IUPAC name of 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid (CID 123566270) is 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid.
What is the SMILES notation for 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid?
The canonical SMILES for 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid is C=CC(C(=O)O)=C1N=CC=CC1C.
What is the InChIKey of 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid?
The InChIKey is KVKHKZYEMSZPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-3-8(10(12)13)9-7(2)5-4-6-11-9/h3-7H,1H2,2H3,(H,12,13).
What are the key properties of 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid?
2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid has a molecular weight of 177.20 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid is sourced from PubChem (CID 123566270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).