1-isocyano-1-(3-methylbut-2-enyl)cyclohexane

C12H19N — CID 59350185

IUPAC1-isocyano-1-(3-methylbut-2-enyl)cyclohexane
SMILES[C-]#[N+]C1(CC=C(C)C)CCCCC1
InChIInChI=1S/C12H19N/c1-11(2)7-10-12(13-3)8-5-4-6-9-12/h7H,4-6,8-10H2,1-2H3
InChIKeyQGUWJWDEGAKERB-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.96
Rot. Bonds2

About 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane

1-isocyano-1-(3-methylbut-2-enyl)cyclohexane (PubChem CID 59350185) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane.

Molecular Properties

Compound Name1-isocyano-1-(3-methylbut-2-enyl)cyclohexane
PubChem CID59350185
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1-isocyano-1-(3-methylbut-2-enyl)cyclohexane
SMILES[C-]#[N+]C1(CC=C(C)C)CCCCC1
InChIInChI=1S/C12H19N/c1-11(2)7-10-12(13-3)8-5-4-6-9-12/h7H,4-6,8-10H2,1-2H3
InChIKeyQGUWJWDEGAKERB-UHFFFAOYSA-N
XLogP3.96
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.96
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 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane?
The IUPAC name of 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane (CID 59350185) is 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane.
What is the SMILES notation for 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane?
The canonical SMILES for 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane is [C-]#[N+]C1(CC=C(C)C)CCCCC1.
What is the InChIKey of 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane?
The InChIKey is QGUWJWDEGAKERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-11(2)7-10-12(13-3)8-5-4-6-9-12/h7H,4-6,8-10H2,1-2H3.
What are the key properties of 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane?
1-isocyano-1-(3-methylbut-2-enyl)cyclohexane has a molecular weight of 177.29 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-1-(3-methylbut-2-enyl)cyclohexane is sourced from PubChem (CID 59350185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).