6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile

C9H10N2O — CID 57305149

IUPAC6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile
SMILES[H]/N=C1\C(C#N)=CC(=O)CC1(C)C
InChIInChI=1S/C9H10N2O/c1-9(2)4-7(12)3-6(5-10)8(9)11/h3,11H,4H2,1-2H3/b11-8+
InChIKeyYZUSSTJPOCBRLX-DHZHZOJOSA-N
MW162.19 g/mol
LogP1.46
Rot. Bonds

About 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile

6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile (PubChem CID 57305149) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile
PubChem CID57305149
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile
SMILES[H]/N=C1\C(C#N)=CC(=O)CC1(C)C
InChIInChI=1S/C9H10N2O/c1-9(2)4-7(12)3-6(5-10)8(9)11/h3,11H,4H2,1-2H3/b11-8+
InChIKeyYZUSSTJPOCBRLX-DHZHZOJOSA-N
XLogP1.46
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile
CID 54404099
4-Imino-3,5,5-trimethylcyclohex-2-en-1-one
CID 139604763
3-Ethanimidoyl-4-ethyl-3-methyl-6-oxocyclohexene-1-carbonitrile
CID 144402616

Frequently Asked Questions

What is the IUPAC name of 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile?
The IUPAC name of 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile (CID 57305149) is 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile is [H]/N=C1\C(C#N)=CC(=O)CC1(C)C.
What is the InChIKey of 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile?
The InChIKey is YZUSSTJPOCBRLX-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H10N2O/c1-9(2)4-7(12)3-6(5-10)8(9)11/h3,11H,4H2,1-2H3/b11-8+.
What are the key properties of 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile?
6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile has a molecular weight of 162.19 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 57305149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).