3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile

C12H19N — CID 130514235

IUPAC3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile
SMILESC=C(C)CCC1(C#N)CCC(C)C1
InChIInChI=1S/C12H19N/c1-10(2)4-6-12(9-13)7-5-11(3)8-12/h11H,1,4-8H2,2-3H3
InChIKeyIILIKNUPWBDUCJ-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.67
Rot. Bonds3

About 3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile

3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile (PubChem CID 130514235) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile
PubChem CID130514235
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile
SMILESC=C(C)CCC1(C#N)CCC(C)C1
InChIInChI=1S/C12H19N/c1-10(2)4-6-12(9-13)7-5-11(3)8-12/h11H,1,4-8H2,2-3H3
InChIKeyIILIKNUPWBDUCJ-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.67
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-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile?
The IUPAC name of 3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile (CID 130514235) is 3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile is C=C(C)CCC1(C#N)CCC(C)C1.
What is the InChIKey of 3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile?
The InChIKey is IILIKNUPWBDUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-10(2)4-6-12(9-13)7-5-11(3)8-12/h11H,1,4-8H2,2-3H3.
What are the key properties of 3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile?
3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile has a molecular weight of 177.29 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 130514235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).