6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one

C9H7BrFNO2 — CID 167249450

IUPAC6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CBr)c(F)c2N1
InChIInChI=1S/C9H7BrFNO2/c10-3-5-1-2-6-9(8(5)11)12-7(13)4-14-6/h1-2H,3-4H2,(H,12,13)
InChIKeyCHVCFXGJEWVRNX-UHFFFAOYSA-N
MW260.06 g/mol
LogP2.05
Rot. Bonds1

About 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one

6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 167249450) has the molecular formula C9H7BrFNO2 and a molecular weight of 260.06 g/mol. Its IUPAC name is 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID167249450
Molecular FormulaC9H7BrFNO2
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CBr)c(F)c2N1
InChIInChI=1S/C9H7BrFNO2/c10-3-5-1-2-6-9(8(5)11)12-7(13)4-14-6/h1-2H,3-4H2,(H,12,13)
InChIKeyCHVCFXGJEWVRNX-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
5-fluoro-6-[[(3R)-7-fluoro-3-[(2-methyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249446
(3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride
CID 117408994
5-fluoro-6-[[(3R)-7-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249528
6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 162253475
6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114841432
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-bromo-5-phenoxy-4H-1,4-benzoxazin-3-one
CID 118093821
6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 127033260
5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 169189675
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal
CID 117312039

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one (CID 167249450) is 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CBr)c(F)c2N1.
What is the InChIKey of 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is CHVCFXGJEWVRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO2/c10-3-5-1-2-6-9(8(5)11)12-7(13)4-14-6/h1-2H,3-4H2,(H,12,13).
What are the key properties of 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one?
6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 260.06 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167249450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).