2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile

C9H9NO — CID 90084576

IUPAC2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile
SMILESN#CCC1=CCCC=C1C=O
InChIInChI=1S/C9H9NO/c10-6-5-8-3-1-2-4-9(8)7-11/h3-4,7H,1-2,5H2
InChIKeyIKDOBCYJLRBITL-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.75
Rot. Bonds2

About 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile

2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile (PubChem CID 90084576) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile
PubChem CID90084576
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile
SMILESN#CCC1=CCCC=C1C=O
InChIInChI=1S/C9H9NO/c10-6-5-8-3-1-2-4-9(8)7-11/h3-4,7H,1-2,5H2
InChIKeyIKDOBCYJLRBITL-UHFFFAOYSA-N
XLogP1.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile 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-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile?
The IUPAC name of 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile (CID 90084576) is 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile?
The canonical SMILES for 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile is N#CCC1=CCCC=C1C=O.
What is the InChIKey of 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile?
The InChIKey is IKDOBCYJLRBITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c10-6-5-8-3-1-2-4-9(8)7-11/h3-4,7H,1-2,5H2.
What are the key properties of 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile?
2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-formylcyclohexa-1,5-dien-1-yl)acetonitrile is sourced from PubChem (CID 90084576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).