3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile

C12H19NO — CID 79855376

IUPAC3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile
SMILESCCCC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C12H19NO/c1-4-6-12(9-13)8-5-7-11(2,3)10(12)14/h4-8H2,1-3H3
InChIKeyYIGUMJJBAGEAHM-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.08
Rot. Bonds2

About 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile

3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile (PubChem CID 79855376) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile
PubChem CID79855376
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile
SMILESCCCC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C12H19NO/c1-4-6-12(9-13)8-5-7-11(2,3)10(12)14/h4-8H2,1-3H3
InChIKeyYIGUMJJBAGEAHM-UHFFFAOYSA-N
XLogP3.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855839
3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile
CID 112592261
3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
CID 79855377
1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855706
1-(2-ethylhexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 79866768
3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile
CID 79865366
1-nonyl-2-oxocyclopentane-1-carbonitrile
CID 65392753
1-dodecyl-2-oxocyclohexane-1-carbonitrile
CID 65395030
2-oxo-1-(2-propoxyethyl)cyclopentane-1-carbonitrile
CID 106459269
3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine
CID 157419162
1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 103051034
2-hexyl-2,5,5-trimethylcyclopentan-1-one
CID 23346843

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile (CID 79855376) is 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile is CCCC1(C#N)CCCC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile?
The InChIKey is YIGUMJJBAGEAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-6-12(9-13)8-5-7-11(2,3)10(12)14/h4-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile?
3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile has a molecular weight of 193.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxo-1-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79855376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).