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

C8H6BrNO — CID 140979274

IUPAC7-bromo-1H-2,3-benzoxazine
SMILESBrc1ccc2c(c1)CON=C2
InChIInChI=1S/C8H6BrNO/c9-8-2-1-6-4-10-11-5-7(6)3-8/h1-4H,5H2
InChIKeyQEBSJDNVSXZEGS-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.31
Rot. Bonds

About 7-bromo-1H-2,3-benzoxazine

7-bromo-1H-2,3-benzoxazine (PubChem CID 140979274) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 7-bromo-1H-2,3-benzoxazine.

Molecular Properties

Compound Name7-bromo-1H-2,3-benzoxazine
PubChem CID140979274
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name7-bromo-1H-2,3-benzoxazine
SMILESBrc1ccc2c(c1)CON=C2
InChIInChI=1S/C8H6BrNO/c9-8-2-1-6-4-10-11-5-7(6)3-8/h1-4H,5H2
InChIKeyQEBSJDNVSXZEGS-UHFFFAOYSA-N
XLogP2.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5,5'-dibromo-1,1'-spirobi[3H-2,1λ4-benzoxaselenole]
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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1H-2,3-benzoxazine?
The IUPAC name of 7-bromo-1H-2,3-benzoxazine (CID 140979274) is 7-bromo-1H-2,3-benzoxazine.
What is the SMILES notation for 7-bromo-1H-2,3-benzoxazine?
The canonical SMILES for 7-bromo-1H-2,3-benzoxazine is Brc1ccc2c(c1)CON=C2.
What is the InChIKey of 7-bromo-1H-2,3-benzoxazine?
The InChIKey is QEBSJDNVSXZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-8-2-1-6-4-10-11-5-7(6)3-8/h1-4H,5H2.
What are the key properties of 7-bromo-1H-2,3-benzoxazine?
7-bromo-1H-2,3-benzoxazine has a molecular weight of 212.05 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1H-2,3-benzoxazine is sourced from PubChem (CID 140979274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).