3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile

C10H13NO — CID 14287587

IUPAC3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile
SMILESC[C@@H]1CC=C(CCC#N)C(=O)C1
InChIInChI=1S/C10H13NO/c1-8-4-5-9(3-2-6-11)10(12)7-8/h5,8H,2-4,7H2,1H3/t8-/m1/s1
InChIKeyKVLBNZMFXWIUHL-MRVPVSSYSA-N
MW163.22 g/mol
LogP2.22
Rot. Bonds2

About 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile

3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile (PubChem CID 14287587) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile
PubChem CID14287587
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile
SMILESC[C@@H]1CC=C(CCC#N)C(=O)C1
InChIInChI=1S/C10H13NO/c1-8-4-5-9(3-2-6-11)10(12)7-8/h5,8H,2-4,7H2,1H3/t8-/m1/s1
InChIKeyKVLBNZMFXWIUHL-MRVPVSSYSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile?
The IUPAC name of 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile (CID 14287587) is 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile.
What is the SMILES notation for 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile?
The canonical SMILES for 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile is C[C@@H]1CC=C(CCC#N)C(=O)C1.
What is the InChIKey of 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile?
The InChIKey is KVLBNZMFXWIUHL-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-4-5-9(3-2-6-11)10(12)7-8/h5,8H,2-4,7H2,1H3/t8-/m1/s1.
What are the key properties of 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile?
3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile has a molecular weight of 163.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanenitrile is sourced from PubChem (CID 14287587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).