2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile

C11H11NO — CID 90984671

IUPAC2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile
SMILESCC1=CC=C(CC#N)C(C=O)=CC1
InChIInChI=1S/C11H11NO/c1-9-2-4-10(6-7-12)11(8-13)5-3-9/h2,4-5,8H,3,6H2,1H3
InChIKeyOEOZEBHOCQPWDF-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.30
Rot. Bonds2

About 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile

2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile (PubChem CID 90984671) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile
PubChem CID90984671
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile
SMILESCC1=CC=C(CC#N)C(C=O)=CC1
InChIInChI=1S/C11H11NO/c1-9-2-4-10(6-7-12)11(8-13)5-3-9/h2,4-5,8H,3,6H2,1H3
InChIKeyOEOZEBHOCQPWDF-UHFFFAOYSA-N
XLogP2.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-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-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile?
The IUPAC name of 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile (CID 90984671) is 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile.
What is the SMILES notation for 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile?
The canonical SMILES for 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile is CC1=CC=C(CC#N)C(C=O)=CC1.
What is the InChIKey of 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile?
The InChIKey is OEOZEBHOCQPWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-9-2-4-10(6-7-12)11(8-13)5-3-9/h2,4-5,8H,3,6H2,1H3.
What are the key properties of 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile?
2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile has a molecular weight of 173.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-formyl-4-methylcyclohepta-1,3,6-trien-1-yl)acetonitrile is sourced from PubChem (CID 90984671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).