2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one

C17H9BrClNO4 — CID 9035164

IUPAC2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(/C(Cl)=C/c2cc(Br)c3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C17H9BrClNO4/c18-11-5-9(7-14-15(11)23-8-22-14)6-12(19)16-20-13-4-2-1-3-10(13)17(21)24-16/h1-7H,8H2/b12-6-
InChIKeyLDUCIDXQBZATGH-SDQBBNPISA-N
MW406.62 g/mol
LogP4.42
Rot. Bonds2

About 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one

2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one (PubChem CID 9035164) has the molecular formula C17H9BrClNO4 and a molecular weight of 406.62 g/mol. Its IUPAC name is 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one
PubChem CID9035164
Molecular FormulaC17H9BrClNO4
Molecular Weight406.62 g/mol
Exact Mass404.94
IUPAC Name2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(/C(Cl)=C/c2cc(Br)c3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C17H9BrClNO4/c18-11-5-9(7-14-15(11)23-8-22-14)6-12(19)16-20-13-4-2-1-3-10(13)17(21)24-16/h1-7H,8H2/b12-6-
InChIKeyLDUCIDXQBZATGH-SDQBBNPISA-N
XLogP4.42
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one with MolForge

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Related Compounds

2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9034901
2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9035263
2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one
CID 155933599
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
CID 135574151
2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 9035122
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343973
2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9035275
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 46807531
2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one
CID 155541513
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
CID 103091014
(3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one
CID 8861892

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one (CID 9035164) is 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one is O=c1oc(/C(Cl)=C/c2cc(Br)c3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one?
The InChIKey is LDUCIDXQBZATGH-SDQBBNPISA-N. The full InChI is InChI=1S/C17H9BrClNO4/c18-11-5-9(7-14-15(11)23-8-22-14)6-12(19)16-20-13-4-2-1-3-10(13)17(21)24-16/h1-7H,8H2/b12-6-.
What are the key properties of 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one?
2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one has a molecular weight of 406.62 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 9035164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).