(4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate

C11H16ClNO2 — CID 174977897

IUPAC(4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate
SMILESCC(C)(C)C1(Cl)C=CC(OC(N)=O)=CC1
InChIInChI=1S/C11H16ClNO2/c1-10(2,3)11(12)6-4-8(5-7-11)15-9(13)14/h4-6H,7H2,1-3H3,(H2,13,14)
InChIKeyLLUKXUHXYNALIJ-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.95
Rot. Bonds1

About (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate

(4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate (PubChem CID 174977897) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate.

Molecular Properties

Compound Name(4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate
PubChem CID174977897
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name(4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate
SMILESCC(C)(C)C1(Cl)C=CC(OC(N)=O)=CC1
InChIInChI=1S/C11H16ClNO2/c1-10(2,3)11(12)6-4-8(5-7-11)15-9(13)14/h4-6H,7H2,1-3H3,(H2,13,14)
InChIKeyLLUKXUHXYNALIJ-UHFFFAOYSA-N
XLogP2.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate?
The IUPAC name of (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate (CID 174977897) is (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate.
What is the SMILES notation for (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate?
The canonical SMILES for (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate is CC(C)(C)C1(Cl)C=CC(OC(N)=O)=CC1.
What is the InChIKey of (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate?
The InChIKey is LLUKXUHXYNALIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-10(2,3)11(12)6-4-8(5-7-11)15-9(13)14/h4-6H,7H2,1-3H3,(H2,13,14).
What are the key properties of (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate?
(4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate has a molecular weight of 229.71 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-4-chlorocyclohexa-1,5-dien-1-yl) carbamate is sourced from PubChem (CID 174977897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).