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

C8H9N — CID 89093757

IUPAC3-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC(C#N)CC=C1
InChIInChI=1S/C8H9N/c1-7-3-2-4-8(5-7)6-9/h2-3,5,8H,4H2,1H3
InChIKeyIDWNOTCMRJPCRV-UHFFFAOYSA-N
MW119.17 g/mol
LogP2.03
Rot. Bonds

About 3-methylcyclohexa-2,4-diene-1-carbonitrile

3-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 89093757) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 3-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name3-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID89093757
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name3-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC(C#N)CC=C1
InChIInChI=1S/C8H9N/c1-7-3-2-4-8(5-7)6-9/h2-3,5,8H,4H2,1H3
InChIKeyIDWNOTCMRJPCRV-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 3-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 3-methylcyclohexa-2,4-diene-1-carbonitrile (CID 89093757) is 3-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 3-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 3-methylcyclohexa-2,4-diene-1-carbonitrile is CC1=CC(C#N)CC=C1.
What is the InChIKey of 3-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is IDWNOTCMRJPCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-7-3-2-4-8(5-7)6-9/h2-3,5,8H,4H2,1H3.
What are the key properties of 3-methylcyclohexa-2,4-diene-1-carbonitrile?
3-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 3-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 89093757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).