2,2-dimethyl-5-oxocyclohexane-1-carbonitrile

C9H13NO — CID 22933862

IUPAC2,2-dimethyl-5-oxocyclohexane-1-carbonitrile
SMILESCC1(C)CCC(=O)CC1C#N
InChIInChI=1S/C9H13NO/c1-9(2)4-3-8(11)5-7(9)6-10/h7H,3-5H2,1-2H3
InChIKeyJTMFNYOXQYSEHN-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.91
Rot. Bonds

About 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile

2,2-dimethyl-5-oxocyclohexane-1-carbonitrile (PubChem CID 22933862) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-oxocyclohexane-1-carbonitrile
PubChem CID22933862
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2,2-dimethyl-5-oxocyclohexane-1-carbonitrile
SMILESCC1(C)CCC(=O)CC1C#N
InChIInChI=1S/C9H13NO/c1-9(2)4-3-8(11)5-7(9)6-10/h7H,3-5H2,1-2H3
InChIKeyJTMFNYOXQYSEHN-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile?
The IUPAC name of 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile (CID 22933862) is 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile is CC1(C)CCC(=O)CC1C#N.
What is the InChIKey of 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile?
The InChIKey is JTMFNYOXQYSEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-9(2)4-3-8(11)5-7(9)6-10/h7H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile?
2,2-dimethyl-5-oxocyclohexane-1-carbonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 22933862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).