4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C14H17BrClNO — CID 113228500

IUPAC4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESClc1cc(Br)ccc1CN1CCOC2CCCC21
InChIInChI=1S/C14H17BrClNO/c15-11-5-4-10(12(16)8-11)9-17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyWVBJNBZCPAIPLV-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.86
Rot. Bonds2

About 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 113228500) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID113228500
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESClc1cc(Br)ccc1CN1CCOC2CCCC21
InChIInChI=1S/C14H17BrClNO/c15-11-5-4-10(12(16)8-11)9-17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyWVBJNBZCPAIPLV-UHFFFAOYSA-N
XLogP3.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 113228500) is 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Clc1cc(Br)ccc1CN1CCOC2CCCC21.
What is the InChIKey of 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is WVBJNBZCPAIPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c15-11-5-4-10(12(16)8-11)9-17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2.
What are the key properties of 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 330.65 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 113228500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).