5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile

C9H5NO — CID 163579555

IUPAC5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile
SMILESN#CC1=CC=CC(C=O)C#C1
InChIInChI=1S/C9H5NO/c10-6-8-2-1-3-9(7-11)5-4-8/h1-3,7,9H
InChIKeyGGJAAQFEGOSGRC-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.82
Rot. Bonds1

About 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile

5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile (PubChem CID 163579555) has the molecular formula C9H5NO and a molecular weight of 143.14 g/mol. Its IUPAC name is 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile.

Molecular Properties

Compound Name5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile
PubChem CID163579555
Molecular FormulaC9H5NO
Molecular Weight143.14 g/mol
Exact Mass143.04
IUPAC Name5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile
SMILESN#CC1=CC=CC(C=O)C#C1
InChIInChI=1S/C9H5NO/c10-6-8-2-1-3-9(7-11)5-4-8/h1-3,7,9H
InChIKeyGGJAAQFEGOSGRC-UHFFFAOYSA-N
XLogP0.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile 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 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile?
The IUPAC name of 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile (CID 163579555) is 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile.
What is the SMILES notation for 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile?
The canonical SMILES for 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile is N#CC1=CC=CC(C=O)C#C1.
What is the InChIKey of 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile?
The InChIKey is GGJAAQFEGOSGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO/c10-6-8-2-1-3-9(7-11)5-4-8/h1-3,7,9H.
What are the key properties of 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile?
5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile has a molecular weight of 143.14 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formylcyclohepta-1,3-dien-6-yne-1-carbonitrile is sourced from PubChem (CID 163579555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).