4-isocyano-1,2-dimethylcyclohexene

C9H13N — CID 123764505

IUPAC4-isocyano-1,2-dimethylcyclohexene
SMILES[C-]#[N+]C1CCC(C)=C(C)C1
InChIInChI=1S/C9H13N/c1-7-4-5-9(10-3)6-8(7)2/h9H,4-6H2,1-2H3
InChIKeyQJFROPFTZBAGRO-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.79
Rot. Bonds

About 4-isocyano-1,2-dimethylcyclohexene

4-isocyano-1,2-dimethylcyclohexene (PubChem CID 123764505) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4-isocyano-1,2-dimethylcyclohexene.

Molecular Properties

Compound Name4-isocyano-1,2-dimethylcyclohexene
PubChem CID123764505
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4-isocyano-1,2-dimethylcyclohexene
SMILES[C-]#[N+]C1CCC(C)=C(C)C1
InChIInChI=1S/C9H13N/c1-7-4-5-9(10-3)6-8(7)2/h9H,4-6H2,1-2H3
InChIKeyQJFROPFTZBAGRO-UHFFFAOYSA-N
XLogP2.79
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-1,2-dimethylcyclohexene?
The IUPAC name of 4-isocyano-1,2-dimethylcyclohexene (CID 123764505) is 4-isocyano-1,2-dimethylcyclohexene.
What is the SMILES notation for 4-isocyano-1,2-dimethylcyclohexene?
The canonical SMILES for 4-isocyano-1,2-dimethylcyclohexene is [C-]#[N+]C1CCC(C)=C(C)C1.
What is the InChIKey of 4-isocyano-1,2-dimethylcyclohexene?
The InChIKey is QJFROPFTZBAGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-4-5-9(10-3)6-8(7)2/h9H,4-6H2,1-2H3.
What are the key properties of 4-isocyano-1,2-dimethylcyclohexene?
4-isocyano-1,2-dimethylcyclohexene has a molecular weight of 135.21 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1,2-dimethylcyclohexene is sourced from PubChem (CID 123764505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).