2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile

C10H13NO — CID 170089392

IUPAC2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCCOC1=C(C#N)C=CC(C)C1
InChIInChI=1S/C10H13NO/c1-3-12-10-6-8(2)4-5-9(10)7-11/h4-5,8H,3,6H2,1-2H3
InChIKeyXCAFOPKQUKRBIU-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.40
Rot. Bonds2

About 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile

2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 170089392) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID170089392
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCCOC1=C(C#N)C=CC(C)C1
InChIInChI=1S/C10H13NO/c1-3-12-10-6-8(2)4-5-9(10)7-11/h4-5,8H,3,6H2,1-2H3
InChIKeyXCAFOPKQUKRBIU-UHFFFAOYSA-N
XLogP2.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethoxy-4-methylcyclohexa-1,5-diene-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 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile (CID 170089392) is 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile is CCOC1=C(C#N)C=CC(C)C1.
What is the InChIKey of 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is XCAFOPKQUKRBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-12-10-6-8(2)4-5-9(10)7-11/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 170089392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).