4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile

C13H21N — CID 134224192

IUPAC4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile
SMILESCCC(CC)C(C)C1C=CC(C#N)C1
InChIInChI=1S/C13H21N/c1-4-12(5-2)10(3)13-7-6-11(8-13)9-14/h6-7,10-13H,4-5,8H2,1-3H3
InChIKeyIKMCVAKJGDFILQ-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.77
Rot. Bonds4

About 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile

4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile (PubChem CID 134224192) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile.

Molecular Properties

Compound Name4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile
PubChem CID134224192
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile
SMILESCCC(CC)C(C)C1C=CC(C#N)C1
InChIInChI=1S/C13H21N/c1-4-12(5-2)10(3)13-7-6-11(8-13)9-14/h6-7,10-13H,4-5,8H2,1-3H3
InChIKeyIKMCVAKJGDFILQ-UHFFFAOYSA-N
XLogP3.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.77
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 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile?
The IUPAC name of 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile (CID 134224192) is 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile.
What is the SMILES notation for 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile?
The canonical SMILES for 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile is CCC(CC)C(C)C1C=CC(C#N)C1.
What is the InChIKey of 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile?
The InChIKey is IKMCVAKJGDFILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-4-12(5-2)10(3)13-7-6-11(8-13)9-14/h6-7,10-13H,4-5,8H2,1-3H3.
What are the key properties of 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile?
4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile has a molecular weight of 191.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile is sourced from PubChem (CID 134224192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).