1-isocyanato-4-methylidenecyclohexane

C8H11NO — CID 21443566

IUPAC1-isocyanato-4-methylidenecyclohexane
SMILESC=C1CCC(N=C=O)CC1
InChIInChI=1S/C8H11NO/c1-7-2-4-8(5-3-7)9-6-10/h8H,1-5H2
InChIKeyJRIYVCRQEAQIDL-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.82
Rot. Bonds1

About 1-isocyanato-4-methylidenecyclohexane

1-isocyanato-4-methylidenecyclohexane (PubChem CID 21443566) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-isocyanato-4-methylidenecyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-methylidenecyclohexane
PubChem CID21443566
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-isocyanato-4-methylidenecyclohexane
SMILESC=C1CCC(N=C=O)CC1
InChIInChI=1S/C8H11NO/c1-7-2-4-8(5-3-7)9-6-10/h8H,1-5H2
InChIKeyJRIYVCRQEAQIDL-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-4-methylidenecyclohexane?
The IUPAC name of 1-isocyanato-4-methylidenecyclohexane (CID 21443566) is 1-isocyanato-4-methylidenecyclohexane.
What is the SMILES notation for 1-isocyanato-4-methylidenecyclohexane?
The canonical SMILES for 1-isocyanato-4-methylidenecyclohexane is C=C1CCC(N=C=O)CC1.
What is the InChIKey of 1-isocyanato-4-methylidenecyclohexane?
The InChIKey is JRIYVCRQEAQIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7-2-4-8(5-3-7)9-6-10/h8H,1-5H2.
What are the key properties of 1-isocyanato-4-methylidenecyclohexane?
1-isocyanato-4-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-4-methylidenecyclohexane is sourced from PubChem (CID 21443566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).