2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid

C13H17NO3 — CID 174937428

IUPAC2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid
SMILESN#CC(C(=O)O)=C1CCCOC2(CCCC2)C1
InChIInChI=1S/C13H17NO3/c14-9-11(12(15)16)10-4-3-7-17-13(8-10)5-1-2-6-13/h1-8H2,(H,15,16)
InChIKeyNSXZSFOYAJHDBD-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.40
Rot. Bonds1

About 2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid

2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid (PubChem CID 174937428) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid
PubChem CID174937428
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid
SMILESN#CC(C(=O)O)=C1CCCOC2(CCCC2)C1
InChIInChI=1S/C13H17NO3/c14-9-11(12(15)16)10-4-3-7-17-13(8-10)5-1-2-6-13/h1-8H2,(H,15,16)
InChIKeyNSXZSFOYAJHDBD-UHFFFAOYSA-N
XLogP2.40
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.40
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-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic 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-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid?
The IUPAC name of 2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid (CID 174937428) is 2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid.
What is the SMILES notation for 2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid?
The canonical SMILES for 2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid is N#CC(C(=O)O)=C1CCCOC2(CCCC2)C1.
What is the InChIKey of 2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid?
The InChIKey is NSXZSFOYAJHDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-9-11(12(15)16)10-4-3-7-17-13(8-10)5-1-2-6-13/h1-8H2,(H,15,16).
What are the key properties of 2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid?
2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid has a molecular weight of 235.28 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid is sourced from PubChem (CID 174937428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).