2-cyano-3-(oxan-4-yl)prop-2-enoic acid

C9H11NO3 — CID 76942639

IUPAC2-cyano-3-(oxan-4-yl)prop-2-enoic acid
SMILESN#CC(=CC1CCOCC1)C(=O)O
InChIInChI=1S/C9H11NO3/c10-6-8(9(11)12)5-7-1-3-13-4-2-7/h5,7H,1-4H2,(H,11,12)
InChIKeyVBWJOWVVKFTMDF-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.95
Rot. Bonds2

About 2-cyano-3-(oxan-4-yl)prop-2-enoic acid

2-cyano-3-(oxan-4-yl)prop-2-enoic acid (PubChem CID 76942639) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-cyano-3-(oxan-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(oxan-4-yl)prop-2-enoic acid
PubChem CID76942639
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-cyano-3-(oxan-4-yl)prop-2-enoic acid
SMILESN#CC(=CC1CCOCC1)C(=O)O
InChIInChI=1S/C9H11NO3/c10-6-8(9(11)12)5-7-1-3-13-4-2-7/h5,7H,1-4H2,(H,11,12)
InChIKeyVBWJOWVVKFTMDF-UHFFFAOYSA-N
XLogP0.95
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.95
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'}

Analyze 2-cyano-3-(oxan-4-yl)prop-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 2-cyano-3-(oxan-4-yl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(oxan-4-yl)prop-2-enoic acid (CID 76942639) is 2-cyano-3-(oxan-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(oxan-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(oxan-4-yl)prop-2-enoic acid is N#CC(=CC1CCOCC1)C(=O)O.
What is the InChIKey of 2-cyano-3-(oxan-4-yl)prop-2-enoic acid?
The InChIKey is VBWJOWVVKFTMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-6-8(9(11)12)5-7-1-3-13-4-2-7/h5,7H,1-4H2,(H,11,12).
What are the key properties of 2-cyano-3-(oxan-4-yl)prop-2-enoic acid?
2-cyano-3-(oxan-4-yl)prop-2-enoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(oxan-4-yl)prop-2-enoic acid is sourced from PubChem (CID 76942639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).