2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile

C10H13NO — CID 11789541

IUPAC2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile
SMILESCC(C)(C#N)[C@@H]1CC=CC(=O)C1
InChIInChI=1S/C10H13NO/c1-10(2,7-11)8-4-3-5-9(12)6-8/h3,5,8H,4,6H2,1-2H3/t8-/m1/s1
InChIKeyPNNKIZSOJTVIDH-MRVPVSSYSA-N
MW163.22 g/mol
LogP2.07
Rot. Bonds1

About 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile

2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile (PubChem CID 11789541) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile
PubChem CID11789541
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile
SMILESCC(C)(C#N)[C@@H]1CC=CC(=O)C1
InChIInChI=1S/C10H13NO/c1-10(2,7-11)8-4-3-5-9(12)6-8/h3,5,8H,4,6H2,1-2H3/t8-/m1/s1
InChIKeyPNNKIZSOJTVIDH-MRVPVSSYSA-N
XLogP2.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile (CID 11789541) is 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile is CC(C)(C#N)[C@@H]1CC=CC(=O)C1.
What is the InChIKey of 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile?
The InChIKey is PNNKIZSOJTVIDH-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO/c1-10(2,7-11)8-4-3-5-9(12)6-8/h3,5,8H,4,6H2,1-2H3/t8-/m1/s1.
What are the key properties of 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile?
2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile has a molecular weight of 163.22 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1R)-5-oxocyclohex-3-en-1-yl]propanenitrile is sourced from PubChem (CID 11789541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).