2-cyano-3-pyridin-3-ylprop-2-enoic acid

C9H6N2O2 — CID 2763719

IUPAC2-cyano-3-pyridin-3-ylprop-2-enoic acid
SMILESN#CC(=Cc1cccnc1)C(=O)O
InChIInChI=1S/C9H6N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-4,6H,(H,12,13)
InChIKeySJDCYAGLGBTHKD-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.07
Rot. Bonds2

About 2-cyano-3-pyridin-3-ylprop-2-enoic acid

2-cyano-3-pyridin-3-ylprop-2-enoic acid (PubChem CID 2763719) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-cyano-3-pyridin-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-pyridin-3-ylprop-2-enoic acid
PubChem CID2763719
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2-cyano-3-pyridin-3-ylprop-2-enoic acid
SMILESN#CC(=Cc1cccnc1)C(=O)O
InChIInChI=1S/C9H6N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-4,6H,(H,12,13)
InChIKeySJDCYAGLGBTHKD-UHFFFAOYSA-N
XLogP1.07
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-pyridin-3-ylprop-2-enoic acid?
The IUPAC name of 2-cyano-3-pyridin-3-ylprop-2-enoic acid (CID 2763719) is 2-cyano-3-pyridin-3-ylprop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-pyridin-3-ylprop-2-enoic acid?
The canonical SMILES for 2-cyano-3-pyridin-3-ylprop-2-enoic acid is N#CC(=Cc1cccnc1)C(=O)O.
What is the InChIKey of 2-cyano-3-pyridin-3-ylprop-2-enoic acid?
The InChIKey is SJDCYAGLGBTHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-4,6H,(H,12,13).
What are the key properties of 2-cyano-3-pyridin-3-ylprop-2-enoic acid?
2-cyano-3-pyridin-3-ylprop-2-enoic acid has a molecular weight of 174.16 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-pyridin-3-ylprop-2-enoic acid is sourced from PubChem (CID 2763719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).