(5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile

C11H13NO — CID 146481186

IUPAC(5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
SMILESC=C(C)[C@H]1CC(=O)C(C)=C(C#N)C1
InChIInChI=1S/C11H13NO/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h9H,1,4-5H2,2-3H3/t9-/m1/s1
InChIKeyFCYRTUNIFDWGIA-SECBINFHSA-N
MW175.23 g/mol
LogP2.38
Rot. Bonds1

About (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile

(5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile (PubChem CID 146481186) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
PubChem CID146481186
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
SMILESC=C(C)[C@H]1CC(=O)C(C)=C(C#N)C1
InChIInChI=1S/C11H13NO/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h9H,1,4-5H2,2-3H3/t9-/m1/s1
InChIKeyFCYRTUNIFDWGIA-SECBINFHSA-N
XLogP2.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.38
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 (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The IUPAC name of (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile (CID 146481186) is (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile.
What is the SMILES notation for (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The canonical SMILES for (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile is C=C(C)[C@H]1CC(=O)C(C)=C(C#N)C1.
What is the InChIKey of (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The InChIKey is FCYRTUNIFDWGIA-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h9H,1,4-5H2,2-3H3/t9-/m1/s1.
What are the key properties of (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
(5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile is sourced from PubChem (CID 146481186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).