5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile

C11H17N — CID 66918198

IUPAC5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile
SMILESCC(=CC#N)CCC1CC1(C)C
InChIInChI=1S/C11H17N/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6,10H,4-5,8H2,1-3H3
InChIKeyLOXLUFMNFADIBY-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.28
Rot. Bonds3

About 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile

5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile (PubChem CID 66918198) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile.

Molecular Properties

Compound Name5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile
PubChem CID66918198
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile
SMILESCC(=CC#N)CCC1CC1(C)C
InChIInChI=1S/C11H17N/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6,10H,4-5,8H2,1-3H3
InChIKeyLOXLUFMNFADIBY-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile?
The IUPAC name of 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile (CID 66918198) is 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile.
What is the SMILES notation for 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile?
The canonical SMILES for 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile is CC(=CC#N)CCC1CC1(C)C.
What is the InChIKey of 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile?
The InChIKey is LOXLUFMNFADIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6,10H,4-5,8H2,1-3H3.
What are the key properties of 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile?
5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile has a molecular weight of 163.26 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile is sourced from PubChem (CID 66918198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).