7-bromo-3-oxido-4H-1,3-benzoxazin-2-one

C8H5BrNO3- — CID 88795550

IUPAC7-bromo-3-oxido-4H-1,3-benzoxazin-2-one
SMILESO=C1Oc2cc(Br)ccc2CN1[O-]
InChIInChI=1S/C8H5BrNO3/c9-6-2-1-5-4-10(12)8(11)13-7(5)3-6/h1-3H,4H2/q-1
InChIKeyBMBQQOKFKRCDID-UHFFFAOYSA-N
MW243.04 g/mol
LogP2.26
Rot. Bonds

About 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one

7-bromo-3-oxido-4H-1,3-benzoxazin-2-one (PubChem CID 88795550) has the molecular formula C8H5BrNO3- and a molecular weight of 243.04 g/mol. Its IUPAC name is 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name7-bromo-3-oxido-4H-1,3-benzoxazin-2-one
PubChem CID88795550
Molecular FormulaC8H5BrNO3-
Molecular Weight243.04 g/mol
Exact Mass241.95
IUPAC Name7-bromo-3-oxido-4H-1,3-benzoxazin-2-one
SMILESO=C1Oc2cc(Br)ccc2CN1[O-]
InChIInChI=1S/C8H5BrNO3/c9-6-2-1-5-4-10(12)8(11)13-7(5)3-6/h1-3H,4H2/q-1
InChIKeyBMBQQOKFKRCDID-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.04
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one?
The IUPAC name of 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one (CID 88795550) is 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one is O=C1Oc2cc(Br)ccc2CN1[O-].
What is the InChIKey of 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one?
The InChIKey is BMBQQOKFKRCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrNO3/c9-6-2-1-5-4-10(12)8(11)13-7(5)3-6/h1-3H,4H2/q-1.
What are the key properties of 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one?
7-bromo-3-oxido-4H-1,3-benzoxazin-2-one has a molecular weight of 243.04 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-oxido-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 88795550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).