1-isocyano-2-methylcyclohexane

C8H13N — CID 18711393

IUPAC1-isocyano-2-methylcyclohexane
SMILES[C-]#[N+]C1CCCCC1C
InChIInChI=1S/C8H13N/c1-7-5-3-4-6-8(7)9-2/h7-8H,3-6H2,1H3
InChIKeyPVTKDRMRAYXRAD-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.48
Rot. Bonds

About 1-isocyano-2-methylcyclohexane

1-isocyano-2-methylcyclohexane (PubChem CID 18711393) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 1-isocyano-2-methylcyclohexane.

Molecular Properties

Compound Name1-isocyano-2-methylcyclohexane
PubChem CID18711393
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name1-isocyano-2-methylcyclohexane
SMILES[C-]#[N+]C1CCCCC1C
InChIInChI=1S/C8H13N/c1-7-5-3-4-6-8(7)9-2/h7-8H,3-6H2,1H3
InChIKeyPVTKDRMRAYXRAD-UHFFFAOYSA-N
XLogP2.48
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-methylcyclohexane?
The IUPAC name of 1-isocyano-2-methylcyclohexane (CID 18711393) is 1-isocyano-2-methylcyclohexane.
What is the SMILES notation for 1-isocyano-2-methylcyclohexane?
The canonical SMILES for 1-isocyano-2-methylcyclohexane is [C-]#[N+]C1CCCCC1C.
What is the InChIKey of 1-isocyano-2-methylcyclohexane?
The InChIKey is PVTKDRMRAYXRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-7-5-3-4-6-8(7)9-2/h7-8H,3-6H2,1H3.
What are the key properties of 1-isocyano-2-methylcyclohexane?
1-isocyano-2-methylcyclohexane has a molecular weight of 123.20 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-methylcyclohexane is sourced from PubChem (CID 18711393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).