1-isocyanato-2-propan-2-ylidenecyclohexane

C10H15NO — CID 139603946

IUPAC1-isocyanato-2-propan-2-ylidenecyclohexane
SMILESCC(C)=C1CCCCC1N=C=O
InChIInChI=1S/C10H15NO/c1-8(2)9-5-3-4-6-10(9)11-7-12/h10H,3-6H2,1-2H3
InChIKeyAYRQYSRFOWTRGV-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.60
Rot. Bonds1

About 1-isocyanato-2-propan-2-ylidenecyclohexane

1-isocyanato-2-propan-2-ylidenecyclohexane (PubChem CID 139603946) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-isocyanato-2-propan-2-ylidenecyclohexane.

Molecular Properties

Compound Name1-isocyanato-2-propan-2-ylidenecyclohexane
PubChem CID139603946
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-isocyanato-2-propan-2-ylidenecyclohexane
SMILESCC(C)=C1CCCCC1N=C=O
InChIInChI=1S/C10H15NO/c1-8(2)9-5-3-4-6-10(9)11-7-12/h10H,3-6H2,1-2H3
InChIKeyAYRQYSRFOWTRGV-UHFFFAOYSA-N
XLogP2.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.60
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-propan-2-ylidenecyclohexane?
The IUPAC name of 1-isocyanato-2-propan-2-ylidenecyclohexane (CID 139603946) is 1-isocyanato-2-propan-2-ylidenecyclohexane.
What is the SMILES notation for 1-isocyanato-2-propan-2-ylidenecyclohexane?
The canonical SMILES for 1-isocyanato-2-propan-2-ylidenecyclohexane is CC(C)=C1CCCCC1N=C=O.
What is the InChIKey of 1-isocyanato-2-propan-2-ylidenecyclohexane?
The InChIKey is AYRQYSRFOWTRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-8(2)9-5-3-4-6-10(9)11-7-12/h10H,3-6H2,1-2H3.
What are the key properties of 1-isocyanato-2-propan-2-ylidenecyclohexane?
1-isocyanato-2-propan-2-ylidenecyclohexane has a molecular weight of 165.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-propan-2-ylidenecyclohexane is sourced from PubChem (CID 139603946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).