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

C8H9N — CID 14111350

IUPAC2-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=C(C#N)C=CCC1
InChIInChI=1S/C8H9N/c1-7-4-2-3-5-8(7)6-9/h3,5H,2,4H2,1H3
InChIKeyVSQGADMJJVTKDO-UHFFFAOYSA-N
MW119.17 g/mol
LogP2.18
Rot. Bonds

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

2-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 14111350) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 2-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID14111350
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name2-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=C(C#N)C=CCC1
InChIInChI=1S/C8H9N/c1-7-4-2-3-5-8(7)6-9/h3,5H,2,4H2,1H3
InChIKeyVSQGADMJJVTKDO-UHFFFAOYSA-N
XLogP2.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2-methylcyclohexa-1,5-diene-1-carbonitrile (CID 14111350) is 2-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2-methylcyclohexa-1,5-diene-1-carbonitrile is CC1=C(C#N)C=CCC1.
What is the InChIKey of 2-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is VSQGADMJJVTKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-7-4-2-3-5-8(7)6-9/h3,5H,2,4H2,1H3.
What are the key properties of 2-methylcyclohexa-1,5-diene-1-carbonitrile?
2-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 119.17 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 14111350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).