6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine

C15H13BrClNO — CID 84611768

IUPAC6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESClc1ccc(CN2CCOc3ccc(Br)cc32)cc1
InChIInChI=1S/C15H13BrClNO/c16-12-3-6-15-14(9-12)18(7-8-19-15)10-11-1-4-13(17)5-2-11/h1-6,9H,7-8,10H2
InChIKeyAJSOBIBQJNPWBE-UHFFFAOYSA-N
MW338.63 g/mol
LogP4.50
Rot. Bonds2

About 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine

6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 84611768) has the molecular formula C15H13BrClNO and a molecular weight of 338.63 g/mol. Its IUPAC name is 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID84611768
Molecular FormulaC15H13BrClNO
Molecular Weight338.63 g/mol
Exact Mass336.99
IUPAC Name6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESClc1ccc(CN2CCOc3ccc(Br)cc32)cc1
InChIInChI=1S/C15H13BrClNO/c16-12-3-6-15-14(9-12)18(7-8-19-15)10-11-1-4-13(17)5-2-11/h1-6,9H,7-8,10H2
InChIKeyAJSOBIBQJNPWBE-UHFFFAOYSA-N
XLogP4.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine (CID 84611768) is 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine is Clc1ccc(CN2CCOc3ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is AJSOBIBQJNPWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO/c16-12-3-6-15-14(9-12)18(7-8-19-15)10-11-1-4-13(17)5-2-11/h1-6,9H,7-8,10H2.
What are the key properties of 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine?
6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 338.63 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 84611768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).