1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone

C16H12ClNO2 — CID 126550149

IUPAC1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2=Nc3ccc(Cl)cc3OC2)c1
InChIInChI=1S/C16H12ClNO2/c1-10(19)11-3-2-4-12(7-11)15-9-20-16-8-13(17)5-6-14(16)18-15/h2-8H,9H2,1H3
InChIKeyWAVBSJHBFNFIAC-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.06
Rot. Bonds2

About 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone

1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone (PubChem CID 126550149) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone
PubChem CID126550149
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2=Nc3ccc(Cl)cc3OC2)c1
InChIInChI=1S/C16H12ClNO2/c1-10(19)11-3-2-4-12(7-11)15-9-20-16-8-13(17)5-6-14(16)18-15/h2-8H,9H2,1H3
InChIKeyWAVBSJHBFNFIAC-UHFFFAOYSA-N
XLogP4.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid
CID 118129498
1-[3-(3-chlorophenyl)phenyl]ethanone
CID 4304570
3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate
CID 161314207
4-(3-chlorophenyl)-5H-1,3-oxazol-2-one
CID 162720035
3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol
CID 118129528
1-[3-(2,5-dichlorophenyl)phenyl]ethanone
CID 39232724
7-methyl-3-(4-phenylphenyl)-2H-1,4-benzoxazine
CID 118129533
N-[2-(3-acetylphenyl)-4-chlorophenyl]acetamide
CID 56708887
dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate
CID 157242471
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
1-[3-(4-fluoro-3-hydroxyphenyl)phenyl]ethanone
CID 53219389

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone (CID 126550149) is 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone is CC(=O)c1cccc(C2=Nc3ccc(Cl)cc3OC2)c1.
What is the InChIKey of 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone?
The InChIKey is WAVBSJHBFNFIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-10(19)11-3-2-4-12(7-11)15-9-20-16-8-13(17)5-6-14(16)18-15/h2-8H,9H2,1H3.
What are the key properties of 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone?
1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone has a molecular weight of 285.73 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone is sourced from PubChem (CID 126550149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).