7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one

C9H8BrNO3 — CID 170334761

IUPAC7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOc1c(Br)ccc2c1OCC(=O)N2
InChIInChI=1S/C9H8BrNO3/c1-13-8-5(10)2-3-6-9(8)14-4-7(12)11-6/h2-3H,4H2,1H3,(H,11,12)
InChIKeyWHPHFTILIMBLTI-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.79
Rot. Bonds1

About 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one

7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one (PubChem CID 170334761) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one
PubChem CID170334761
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOc1c(Br)ccc2c1OCC(=O)N2
InChIInChI=1S/C9H8BrNO3/c1-13-8-5(10)2-3-6-9(8)14-4-7(12)11-6/h2-3H,4H2,1H3,(H,11,12)
InChIKeyWHPHFTILIMBLTI-UHFFFAOYSA-N
XLogP1.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-methoxy-1H-indole-2,3-dione
CID 14595060
8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one
CID 131059533
8-ethyl-4H-1,4-benzoxazin-3-one
CID 68908542
6-amino-8-bromo-4H-1,4-benzoxazin-3-one
CID 82231984
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 116826059
3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917476
methyl 2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-8-yl)acetate
CID 117346035
8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
CID 68987662
6-bromo-5-phenoxy-4H-1,4-benzoxazin-3-one
CID 118093821

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one (CID 170334761) is 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one is COc1c(Br)ccc2c1OCC(=O)N2.
What is the InChIKey of 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is WHPHFTILIMBLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-13-8-5(10)2-3-6-9(8)14-4-7(12)11-6/h2-3H,4H2,1H3,(H,11,12).
What are the key properties of 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one?
7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 258.07 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-methoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 170334761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).