3-bromo-2H-1,2-benzoxazine

C8H6BrNO — CID 68559991

IUPAC3-bromo-2H-1,2-benzoxazine
SMILESBrC1=Cc2ccccc2ON1
InChIInChI=1S/C8H6BrNO/c9-8-5-6-3-1-2-4-7(6)11-10-8/h1-5,10H
InChIKeyXISCYAHWPRGVFE-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.28
Rot. Bonds

About 3-bromo-2H-1,2-benzoxazine

3-bromo-2H-1,2-benzoxazine (PubChem CID 68559991) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 3-bromo-2H-1,2-benzoxazine.

Molecular Properties

Compound Name3-bromo-2H-1,2-benzoxazine
PubChem CID68559991
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name3-bromo-2H-1,2-benzoxazine
SMILESBrC1=Cc2ccccc2ON1
InChIInChI=1S/C8H6BrNO/c9-8-5-6-3-1-2-4-7(6)11-10-8/h1-5,10H
InChIKeyXISCYAHWPRGVFE-UHFFFAOYSA-N
XLogP2.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Benzoxazines
CID 17845026
7,8-Difluoro-3-methylbenzoxazine
CID 19869898
7,8-Difluorobenz-oxazine
CID 134823990
Benzoxazine hydrochloride
CID 17845025
1,2-Benzoxazin-2-ium 2-oxide
CID 21912713
Aminobenzoxazine
CID 22177461
Methylbenzoxazine
CID 22266726
Allyl benzoxazine
CID 67120017
Nitrobenzoxazine
CID 68511059
2-Amino-benzoxazine
CID 68604665
Dihydroxybenzoxazine
CID 68719478
Ethoxybenzoxazine
CID 129747795

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2H-1,2-benzoxazine?
The IUPAC name of 3-bromo-2H-1,2-benzoxazine (CID 68559991) is 3-bromo-2H-1,2-benzoxazine.
What is the SMILES notation for 3-bromo-2H-1,2-benzoxazine?
The canonical SMILES for 3-bromo-2H-1,2-benzoxazine is BrC1=Cc2ccccc2ON1.
What is the InChIKey of 3-bromo-2H-1,2-benzoxazine?
The InChIKey is XISCYAHWPRGVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-8-5-6-3-1-2-4-7(6)11-10-8/h1-5,10H.
What are the key properties of 3-bromo-2H-1,2-benzoxazine?
3-bromo-2H-1,2-benzoxazine has a molecular weight of 212.05 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2H-1,2-benzoxazine is sourced from PubChem (CID 68559991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).