7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride

C8H9BrClNO — CID 56965755

IUPAC7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
SMILESBrc1ccc2c(c1)OCCN2.Cl
InChIInChI=1S/C8H8BrNO.ClH/c9-6-1-2-7-8(5-6)11-4-3-10-7;/h1-2,5,10H,3-4H2;1H
InChIKeyQPJKEPXQSCQPEN-UHFFFAOYSA-N
MW250.52 g/mol
LogP2.68
Rot. Bonds

About 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride

7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride (PubChem CID 56965755) has the molecular formula C8H9BrClNO and a molecular weight of 250.52 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
PubChem CID56965755
Molecular FormulaC8H9BrClNO
Molecular Weight250.52 g/mol
Exact Mass248.96
IUPAC Name7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
SMILESBrc1ccc2c(c1)OCCN2.Cl
InChIInChI=1S/C8H8BrNO.ClH/c9-6-1-2-7-8(5-6)11-4-3-10-7;/h1-2,5,10H,3-4H2;1H
InChIKeyQPJKEPXQSCQPEN-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?
The IUPAC name of 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride (CID 56965755) is 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride.
What is the SMILES notation for 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?
The canonical SMILES for 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride is Brc1ccc2c(c1)OCCN2.Cl.
What is the InChIKey of 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?
The InChIKey is QPJKEPXQSCQPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO.ClH/c9-6-1-2-7-8(5-6)11-4-3-10-7;/h1-2,5,10H,3-4H2;1H.
What are the key properties of 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?
7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride has a molecular weight of 250.52 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride is sourced from PubChem (CID 56965755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).