1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile

C9H8N2O — CID 54404099

IUPAC1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile
SMILESCC1(C#N)CC(=O)C=C(C#N)C1
InChIInChI=1S/C9H8N2O/c1-9(6-11)3-7(5-10)2-8(12)4-9/h2H,3-4H2,1H3
InChIKeyVPLGWKUPINXBMH-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.33
Rot. Bonds

About 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile

1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile (PubChem CID 54404099) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile.

Molecular Properties

Compound Name1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile
PubChem CID54404099
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile
SMILESCC1(C#N)CC(=O)C=C(C#N)C1
InChIInChI=1S/C9H8N2O/c1-9(6-11)3-7(5-10)2-8(12)4-9/h2H,3-4H2,1H3
InChIKeyVPLGWKUPINXBMH-UHFFFAOYSA-N
XLogP1.33
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3,3,5,5-Tetramethyl-6-oxocyclohex-1-enecarbonitrile)]
CID 44815555
2-Cyclohexenone, 3-cyano-5,5-dimethyl-
CID 144102
2-(5,5-Dimethyl-3-oxo-1-cyclohexenyl)acetonitrile
CID 12426130
4-Tert-butyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 287168
15-Oxobicyclo[9.3.1]pentadec-11-ene-1-carbonitrile
CID 13548931
5,5-Dimethyl-6-oxocyclohexene-1-carbonitrile
CID 15275350
Cyano isophorone
CID 22623478
Dicyanoisophorone
CID 129696381
4-Methyl-3-oxocyclohex-4-ene-1,1,2,2-tetracarbonitrile
CID 13840711
4,4-Dimethyl-5-oxocyclopentene-1-carbonitrile
CID 15181972
Cyano-carvone
CID 76006599
4,4-Dimethyl-6-oxocyclohexene-1-carbonitrile
CID 101956795

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile?
The IUPAC name of 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile (CID 54404099) is 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile.
What is the SMILES notation for 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile?
The canonical SMILES for 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile is CC1(C#N)CC(=O)C=C(C#N)C1.
What is the InChIKey of 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile?
The InChIKey is VPLGWKUPINXBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-9(6-11)3-7(5-10)2-8(12)4-9/h2H,3-4H2,1H3.
What are the key properties of 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile?
1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile has a molecular weight of 160.18 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-oxocyclohex-3-ene-1,3-dicarbonitrile is sourced from PubChem (CID 54404099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).