4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile

C12H19NO — CID 85348807

IUPAC4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile
SMILESCC1CCC(C(C)(C)CCC#N)C1=O
InChIInChI=1S/C12H19NO/c1-9-5-6-10(11(9)14)12(2,3)7-4-8-13/h9-10H,4-7H2,1-3H3
InChIKeyCMYIOGKYZUMVLE-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.93
Rot. Bonds3

About 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile

4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile (PubChem CID 85348807) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile.

Molecular Properties

Compound Name4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile
PubChem CID85348807
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile
SMILESCC1CCC(C(C)(C)CCC#N)C1=O
InChIInChI=1S/C12H19NO/c1-9-5-6-10(11(9)14)12(2,3)7-4-8-13/h9-10H,4-7H2,1-3H3
InChIKeyCMYIOGKYZUMVLE-UHFFFAOYSA-N
XLogP2.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile?
The IUPAC name of 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile (CID 85348807) is 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile.
What is the SMILES notation for 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile?
The canonical SMILES for 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile is CC1CCC(C(C)(C)CCC#N)C1=O.
What is the InChIKey of 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile?
The InChIKey is CMYIOGKYZUMVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-9-5-6-10(11(9)14)12(2,3)7-4-8-13/h9-10H,4-7H2,1-3H3.
What are the key properties of 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile?
4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile has a molecular weight of 193.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile is sourced from PubChem (CID 85348807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).