1-tert-butyl-4-isocyanatocyclohexane

C11H19NO — CID 22250928

IUPAC1-tert-butyl-4-isocyanatocyclohexane
SMILESCC(C)(C)C1CCC(N=C=O)CC1
InChIInChI=1S/C11H19NO/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h9-10H,4-7H2,1-3H3
InChIKeySCGJIAWNVUIDNP-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.93
Rot. Bonds1

About 1-tert-butyl-4-isocyanatocyclohexane

1-tert-butyl-4-isocyanatocyclohexane (PubChem CID 22250928) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-tert-butyl-4-isocyanatocyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-isocyanatocyclohexane
PubChem CID22250928
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-tert-butyl-4-isocyanatocyclohexane
SMILESCC(C)(C)C1CCC(N=C=O)CC1
InChIInChI=1S/C11H19NO/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h9-10H,4-7H2,1-3H3
InChIKeySCGJIAWNVUIDNP-UHFFFAOYSA-N
XLogP2.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-isocyanatocyclohexane?
The IUPAC name of 1-tert-butyl-4-isocyanatocyclohexane (CID 22250928) is 1-tert-butyl-4-isocyanatocyclohexane.
What is the SMILES notation for 1-tert-butyl-4-isocyanatocyclohexane?
The canonical SMILES for 1-tert-butyl-4-isocyanatocyclohexane is CC(C)(C)C1CCC(N=C=O)CC1.
What is the InChIKey of 1-tert-butyl-4-isocyanatocyclohexane?
The InChIKey is SCGJIAWNVUIDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h9-10H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-isocyanatocyclohexane?
1-tert-butyl-4-isocyanatocyclohexane has a molecular weight of 181.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-isocyanatocyclohexane is sourced from PubChem (CID 22250928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).