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

C8H9N — CID 12842452

IUPAC1-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(C#N)C=CC=CC1
InChIInChI=1S/C8H9N/c1-8(7-9)5-3-2-4-6-8/h2-5H,6H2,1H3
InChIKeyCNAJKCIJCNWKSC-UHFFFAOYSA-N
MW119.17 g/mol
LogP2.03
Rot. Bonds

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

1-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 12842452) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 1-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID12842452
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name1-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(C#N)C=CC=CC1
InChIInChI=1S/C8H9N/c1-8(7-9)5-3-2-4-6-8/h2-5H,6H2,1H3
InChIKeyCNAJKCIJCNWKSC-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-methylcyclohexa-2,4-diene-1-carbonitrile (CID 12842452) is 1-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-methylcyclohexa-2,4-diene-1-carbonitrile is CC1(C#N)C=CC=CC1.
What is the InChIKey of 1-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is CNAJKCIJCNWKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-8(7-9)5-3-2-4-6-8/h2-5H,6H2,1H3.
What are the key properties of 1-methylcyclohexa-2,4-diene-1-carbonitrile?
1-methylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 119.17 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 12842452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).