1-isocyanato-2-methylidenecyclohexane

C8H11NO — CID 19437273

IUPAC1-isocyanato-2-methylidenecyclohexane
SMILESC=C1CCCCC1N=C=O
InChIInChI=1S/C8H11NO/c1-7-4-2-3-5-8(7)9-6-10/h8H,1-5H2
InChIKeyLZAIBYMUSSIRBR-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.82
Rot. Bonds1

About 1-isocyanato-2-methylidenecyclohexane

1-isocyanato-2-methylidenecyclohexane (PubChem CID 19437273) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-isocyanato-2-methylidenecyclohexane.

Molecular Properties

Compound Name1-isocyanato-2-methylidenecyclohexane
PubChem CID19437273
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-isocyanato-2-methylidenecyclohexane
SMILESC=C1CCCCC1N=C=O
InChIInChI=1S/C8H11NO/c1-7-4-2-3-5-8(7)9-6-10/h8H,1-5H2
InChIKeyLZAIBYMUSSIRBR-UHFFFAOYSA-N
XLogP1.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methylidenecyclohexane?
The IUPAC name of 1-isocyanato-2-methylidenecyclohexane (CID 19437273) is 1-isocyanato-2-methylidenecyclohexane.
What is the SMILES notation for 1-isocyanato-2-methylidenecyclohexane?
The canonical SMILES for 1-isocyanato-2-methylidenecyclohexane is C=C1CCCCC1N=C=O.
What is the InChIKey of 1-isocyanato-2-methylidenecyclohexane?
The InChIKey is LZAIBYMUSSIRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7-4-2-3-5-8(7)9-6-10/h8H,1-5H2.
What are the key properties of 1-isocyanato-2-methylidenecyclohexane?
1-isocyanato-2-methylidenecyclohexane has a molecular weight of 137.18 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methylidenecyclohexane is sourced from PubChem (CID 19437273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).