cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile

C12H17NO — CID 18552441

IUPACcis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILESC=C(C)[C@H]1CCC(C)(C)C(=O)[C@@H]1C#N
InChIInChI=1S/C12H17NO/c1-8(2)9-5-6-12(3,4)11(14)10(9)7-13/h9-10H,1,5-6H2,2-4H3/t9-,10-/m1/s1
InChIKeyAEQYOGXRKORXFQ-NXEZZACHSA-N
MW191.27 g/mol
LogP2.71
Rot. Bonds1

About cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile

cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile (PubChem CID 18552441) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile
PubChem CID18552441
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Namecis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILESC=C(C)[C@H]1CCC(C)(C)C(=O)[C@@H]1C#N
InChIInChI=1S/C12H17NO/c1-8(2)9-5-6-12(3,4)11(14)10(9)7-13/h9-10H,1,5-6H2,2-4H3/t9-,10-/m1/s1
InChIKeyAEQYOGXRKORXFQ-NXEZZACHSA-N
XLogP2.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile (CID 18552441) is cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile is C=C(C)[C@H]1CCC(C)(C)C(=O)[C@@H]1C#N.
What is the InChIKey of cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The InChIKey is AEQYOGXRKORXFQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H17NO/c1-8(2)9-5-6-12(3,4)11(14)10(9)7-13/h9-10H,1,5-6H2,2-4H3/t9-,10-/m1/s1.
What are the key properties of cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile?
cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,6S)-3,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18552441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).