4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile

C12H19NO — CID 134925569

IUPAC4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile
SMILESC[C@@H]1CC[C@@H](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/t9-,10-/m1/s1
InChIKeyCMYIOGKYZUMVLE-NXEZZACHSA-N
MW193.29 g/mol
LogP2.93
Rot. Bonds3

About 4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile

4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile (PubChem CID 134925569) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile.

Molecular Properties

Compound Name4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile
PubChem CID134925569
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile
SMILESC[C@@H]1CC[C@@H](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/t9-,10-/m1/s1
InChIKeyCMYIOGKYZUMVLE-NXEZZACHSA-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-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile?
The IUPAC name of 4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile (CID 134925569) is 4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile.
What is the SMILES notation for 4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile?
The canonical SMILES for 4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile is C[C@@H]1CC[C@@H](C(C)(C)CCC#N)C1=O.
What is the InChIKey of 4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile?
The InChIKey is CMYIOGKYZUMVLE-NXEZZACHSA-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/t9-,10-/m1/s1.
What are the key properties of 4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile?
4-methyl-4-[(1S,3R)-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-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile is sourced from PubChem (CID 134925569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).