2-cyano-3-(oxolan-3-yl)prop-2-enoic acid

C8H9NO3 — CID 76939286

IUPAC2-cyano-3-(oxolan-3-yl)prop-2-enoic acid
SMILESN#CC(=CC1CCOC1)C(=O)O
InChIInChI=1S/C8H9NO3/c9-4-7(8(10)11)3-6-1-2-12-5-6/h3,6H,1-2,5H2,(H,10,11)
InChIKeyGISQYCWBIZJSPH-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.56
Rot. Bonds2

About 2-cyano-3-(oxolan-3-yl)prop-2-enoic acid

2-cyano-3-(oxolan-3-yl)prop-2-enoic acid (PubChem CID 76939286) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-cyano-3-(oxolan-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(oxolan-3-yl)prop-2-enoic acid
PubChem CID76939286
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-cyano-3-(oxolan-3-yl)prop-2-enoic acid
SMILESN#CC(=CC1CCOC1)C(=O)O
InChIInChI=1S/C8H9NO3/c9-4-7(8(10)11)3-6-1-2-12-5-6/h3,6H,1-2,5H2,(H,10,11)
InChIKeyGISQYCWBIZJSPH-UHFFFAOYSA-N
XLogP0.56
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.56
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-(oxolan-3-yl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(oxolan-3-yl)prop-2-enoic acid (CID 76939286) is 2-cyano-3-(oxolan-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(oxolan-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(oxolan-3-yl)prop-2-enoic acid is N#CC(=CC1CCOC1)C(=O)O.
What is the InChIKey of 2-cyano-3-(oxolan-3-yl)prop-2-enoic acid?
The InChIKey is GISQYCWBIZJSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-4-7(8(10)11)3-6-1-2-12-5-6/h3,6H,1-2,5H2,(H,10,11).
What are the key properties of 2-cyano-3-(oxolan-3-yl)prop-2-enoic acid?
2-cyano-3-(oxolan-3-yl)prop-2-enoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(oxolan-3-yl)prop-2-enoic acid is sourced from PubChem (CID 76939286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).