2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile

C12H17NO — CID 57048164

IUPAC2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile
SMILESCCCC=CC1C(=O)CCC1CC#N
InChIInChI=1S/C12H17NO/c1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h4-5,10-11H,2-3,6-8H2,1H3
InChIKeyNLWPVOBBAIAARP-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.85
Rot. Bonds4

About 2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile

2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile (PubChem CID 57048164) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile
PubChem CID57048164
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile
SMILESCCCC=CC1C(=O)CCC1CC#N
InChIInChI=1S/C12H17NO/c1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h4-5,10-11H,2-3,6-8H2,1H3
InChIKeyNLWPVOBBAIAARP-UHFFFAOYSA-N
XLogP2.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.85
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-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile?
The IUPAC name of 2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile (CID 57048164) is 2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile.
What is the SMILES notation for 2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile?
The canonical SMILES for 2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile is CCCC=CC1C(=O)CCC1CC#N.
What is the InChIKey of 2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile?
The InChIKey is NLWPVOBBAIAARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h4-5,10-11H,2-3,6-8H2,1H3.
What are the key properties of 2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile?
2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2-pent-1-enylcyclopentyl)acetonitrile is sourced from PubChem (CID 57048164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).