4-methylcyclohex-4-ene-1,2-dicarbonitrile

C9H10N2 — CID 549439

IUPAC4-methylcyclohex-4-ene-1,2-dicarbonitrile
SMILESCC1=CCC(C#N)C(C#N)C1
InChIInChI=1S/C9H10N2/c1-7-2-3-8(5-10)9(4-7)6-11/h2,8-9H,3-4H2,1H3
InChIKeyBVWBKVGFSXXJJW-UHFFFAOYSA-N
MW146.19 g/mol
LogP2.01
Rot. Bonds

About 4-methylcyclohex-4-ene-1,2-dicarbonitrile

4-methylcyclohex-4-ene-1,2-dicarbonitrile (PubChem CID 549439) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-methylcyclohex-4-ene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-methylcyclohex-4-ene-1,2-dicarbonitrile
PubChem CID549439
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name4-methylcyclohex-4-ene-1,2-dicarbonitrile
SMILESCC1=CCC(C#N)C(C#N)C1
InChIInChI=1S/C9H10N2/c1-7-2-3-8(5-10)9(4-7)6-11/h2,8-9H,3-4H2,1H3
InChIKeyBVWBKVGFSXXJJW-UHFFFAOYSA-N
XLogP2.01
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.01
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 4-methylcyclohex-4-ene-1,2-dicarbonitrile?
The IUPAC name of 4-methylcyclohex-4-ene-1,2-dicarbonitrile (CID 549439) is 4-methylcyclohex-4-ene-1,2-dicarbonitrile.
What is the SMILES notation for 4-methylcyclohex-4-ene-1,2-dicarbonitrile?
The canonical SMILES for 4-methylcyclohex-4-ene-1,2-dicarbonitrile is CC1=CCC(C#N)C(C#N)C1.
What is the InChIKey of 4-methylcyclohex-4-ene-1,2-dicarbonitrile?
The InChIKey is BVWBKVGFSXXJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-7-2-3-8(5-10)9(4-7)6-11/h2,8-9H,3-4H2,1H3.
What are the key properties of 4-methylcyclohex-4-ene-1,2-dicarbonitrile?
4-methylcyclohex-4-ene-1,2-dicarbonitrile has a molecular weight of 146.19 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohex-4-ene-1,2-dicarbonitrile is sourced from PubChem (CID 549439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).