tert-butylcyclohexane isocyanate

C11H20NO- — CID 86585962

IUPACtert-butylcyclohexane isocyanate
SMILESCC(C)(C)C1CCCCC1.[N-]=C=O
InChIInChI=1S/C10H20.CNO/c1-10(2,3)9-7-5-4-6-8-9;2-1-3/h9H,4-8H2,1-3H3;/q;-1
InChIKeyHJMRBRGEAZJCKC-UHFFFAOYSA-N
MW182.29 g/mol
LogP3.50
Rot. Bonds

About tert-butylcyclohexane isocyanate

tert-butylcyclohexane isocyanate (PubChem CID 86585962) has the molecular formula C11H20NO- and a molecular weight of 182.29 g/mol. Its IUPAC name is tert-butylcyclohexane isocyanate.

Molecular Properties

Compound Nametert-butylcyclohexane isocyanate
PubChem CID86585962
Molecular FormulaC11H20NO-
Molecular Weight182.29 g/mol
Exact Mass182.16
IUPAC Nametert-butylcyclohexane isocyanate
SMILESCC(C)(C)C1CCCCC1.[N-]=C=O
InChIInChI=1S/C10H20.CNO/c1-10(2,3)9-7-5-4-6-8-9;2-1-3/h9H,4-8H2,1-3H3;/q;-1
InChIKeyHJMRBRGEAZJCKC-UHFFFAOYSA-N
XLogP3.50
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 tert-butylcyclohexane isocyanate?
The IUPAC name of tert-butylcyclohexane isocyanate (CID 86585962) is tert-butylcyclohexane isocyanate.
What is the SMILES notation for tert-butylcyclohexane isocyanate?
The canonical SMILES for tert-butylcyclohexane isocyanate is CC(C)(C)C1CCCCC1.[N-]=C=O.
What is the InChIKey of tert-butylcyclohexane isocyanate?
The InChIKey is HJMRBRGEAZJCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.CNO/c1-10(2,3)9-7-5-4-6-8-9;2-1-3/h9H,4-8H2,1-3H3;/q;-1.
What are the key properties of tert-butylcyclohexane isocyanate?
tert-butylcyclohexane isocyanate has a molecular weight of 182.29 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclohexane isocyanate is sourced from PubChem (CID 86585962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).