3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid

C9H7NO3 — CID 162936709

IUPAC3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid
SMILESN#CC1=CC2OC2(C=CC(=O)O)C1
InChIInChI=1S/C9H7NO3/c10-5-6-3-7-9(4-6,13-7)2-1-8(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyAKLFPAZLWMDPKD-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.62
Rot. Bonds2

About 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid

3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid (PubChem CID 162936709) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid
PubChem CID162936709
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid
SMILESN#CC1=CC2OC2(C=CC(=O)O)C1
InChIInChI=1S/C9H7NO3/c10-5-6-3-7-9(4-6,13-7)2-1-8(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyAKLFPAZLWMDPKD-UHFFFAOYSA-N
XLogP0.62
TPSA73.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid (CID 162936709) is 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid is N#CC1=CC2OC2(C=CC(=O)O)C1.
What is the InChIKey of 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid?
The InChIKey is AKLFPAZLWMDPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c10-5-6-3-7-9(4-6,13-7)2-1-8(11)12/h1-3,7H,4H2,(H,11,12).
What are the key properties of 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid?
3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid has a molecular weight of 177.16 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid is sourced from PubChem (CID 162936709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).