2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile

C13H19NO — CID 101265619

IUPAC2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile
SMILESC=CCC(C#N)CC1(C)CCCC(=O)C1
InChIInChI=1S/C13H19NO/c1-3-5-11(10-14)8-13(2)7-4-6-12(15)9-13/h3,11H,1,4-9H2,2H3
InChIKeyYFVTXAJLDWWYMD-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.24
Rot. Bonds4

About 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile

2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile (PubChem CID 101265619) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile.

Molecular Properties

Compound Name2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile
PubChem CID101265619
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile
SMILESC=CCC(C#N)CC1(C)CCCC(=O)C1
InChIInChI=1S/C13H19NO/c1-3-5-11(10-14)8-13(2)7-4-6-12(15)9-13/h3,11H,1,4-9H2,2H3
InChIKeyYFVTXAJLDWWYMD-UHFFFAOYSA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile?
The IUPAC name of 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile (CID 101265619) is 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile.
What is the SMILES notation for 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile?
The canonical SMILES for 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile is C=CCC(C#N)CC1(C)CCCC(=O)C1.
What is the InChIKey of 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile?
The InChIKey is YFVTXAJLDWWYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-5-11(10-14)8-13(2)7-4-6-12(15)9-13/h3,11H,1,4-9H2,2H3.
What are the key properties of 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile?
2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile has a molecular weight of 205.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile is sourced from PubChem (CID 101265619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).