(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone

C14H22BrNO2 — CID 4728179

IUPAC(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone
SMILESCC12CCC(C(=O)N3CCOCC3)(C1Br)C2(C)C
InChIInChI=1S/C14H22BrNO2/c1-12(2)13(3)4-5-14(12,10(13)15)11(17)16-6-8-18-9-7-16/h10H,4-9H2,1-3H3
InChIKeyYGPQFJKGGYMFBX-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.43
Rot. Bonds1

About (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone

(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone (PubChem CID 4728179) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone
PubChem CID4728179
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone
SMILESCC12CCC(C(=O)N3CCOCC3)(C1Br)C2(C)C
InChIInChI=1S/C14H22BrNO2/c1-12(2)13(3)4-5-14(12,10(13)15)11(17)16-6-8-18-9-7-16/h10H,4-9H2,1-3H3
InChIKeyYGPQFJKGGYMFBX-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
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 (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone?
The IUPAC name of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone (CID 4728179) is (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone.
What is the SMILES notation for (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone?
The canonical SMILES for (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone is CC12CCC(C(=O)N3CCOCC3)(C1Br)C2(C)C.
What is the InChIKey of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone?
The InChIKey is YGPQFJKGGYMFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-12(2)13(3)4-5-14(12,10(13)15)11(17)16-6-8-18-9-7-16/h10H,4-9H2,1-3H3.
What are the key properties of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone?
(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone has a molecular weight of 316.24 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-morpholin-4-ylmethanone is sourced from PubChem (CID 4728179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).