3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile

C12H17N — CID 15525052

IUPAC3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile
SMILESCC1=CC(C#N)(CC(C)C)C=CC1
InChIInChI=1S/C12H17N/c1-10(2)7-12(9-13)6-4-5-11(3)8-12/h4,6,8,10H,5,7H2,1-3H3
InChIKeyILIFCCQHLBPULY-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.45
Rot. Bonds2

About 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile

3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile (PubChem CID 15525052) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile
PubChem CID15525052
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile
SMILESCC1=CC(C#N)(CC(C)C)C=CC1
InChIInChI=1S/C12H17N/c1-10(2)7-12(9-13)6-4-5-11(3)8-12/h4,6,8,10H,5,7H2,1-3H3
InChIKeyILIFCCQHLBPULY-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile (CID 15525052) is 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile is CC1=CC(C#N)(CC(C)C)C=CC1.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is ILIFCCQHLBPULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-10(2)7-12(9-13)6-4-5-11(3)8-12/h4,6,8,10H,5,7H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile?
3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 175.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)cyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 15525052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).