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

C14H17Br2NO — CID 114060503

IUPAC4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESBrCc1ccc(N2CCOC3CCCC32)cc1Br
InChIInChI=1S/C14H17Br2NO/c15-9-10-4-5-11(8-12(10)16)17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyVCZNFSTWPKZBCG-UHFFFAOYSA-N
MW375.10 g/mol
LogP4.10
Rot. Bonds2

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

4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 114060503) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is 4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID114060503
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC Name4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESBrCc1ccc(N2CCOC3CCCC32)cc1Br
InChIInChI=1S/C14H17Br2NO/c15-9-10-4-5-11(8-12(10)16)17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyVCZNFSTWPKZBCG-UHFFFAOYSA-N
XLogP4.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 54.10
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 4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 114060503) is 4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is BrCc1ccc(N2CCOC3CCCC32)cc1Br.
What is the InChIKey of 4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is VCZNFSTWPKZBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO/c15-9-10-4-5-11(8-12(10)16)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-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 375.10 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 114060503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).