2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile

C10H13NO — CID 67948891

IUPAC2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)CC1CCCCC1=O
InChIInChI=1S/C10H13NO/c1-8(7-11)6-9-4-2-3-5-10(9)12/h9H,1-6H2
InChIKeyOMGINUBLSWXVEQ-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.22
Rot. Bonds2

About 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile

2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile (PubChem CID 67948891) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile
PubChem CID67948891
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)CC1CCCCC1=O
InChIInChI=1S/C10H13NO/c1-8(7-11)6-9-4-2-3-5-10(9)12/h9H,1-6H2
InChIKeyOMGINUBLSWXVEQ-UHFFFAOYSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile (CID 67948891) is 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile is C=C(C#N)CC1CCCCC1=O.
What is the InChIKey of 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile?
The InChIKey is OMGINUBLSWXVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(7-11)6-9-4-2-3-5-10(9)12/h9H,1-6H2.
What are the key properties of 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile?
2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile has a molecular weight of 163.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 67948891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).