2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate

C13H9BrNO5- — CID 4653109

IUPAC2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESC=c1[nH]oc(=O)c1=Cc1ccc(OCC(=O)[O-])c(Br)c1
InChIInChI=1S/C13H10BrNO5/c1-7-9(13(18)20-15-7)4-8-2-3-11(10(14)5-8)19-6-12(16)17/h2-5,15H,1,6H2,(H,16,17)/p-1
InChIKeyZJBGTQCMTMWNPF-UHFFFAOYSA-M
MW339.12 g/mol
LogP-0.90
Rot. Bonds4

About 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate

2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate (PubChem CID 4653109) has the molecular formula C13H9BrNO5- and a molecular weight of 339.12 g/mol. Its IUPAC name is 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate
PubChem CID4653109
Molecular FormulaC13H9BrNO5-
Molecular Weight339.12 g/mol
Exact Mass337.97
IUPAC Name2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESC=c1[nH]oc(=O)c1=Cc1ccc(OCC(=O)[O-])c(Br)c1
InChIInChI=1S/C13H10BrNO5/c1-7-9(13(18)20-15-7)4-8-2-3-11(10(14)5-8)19-6-12(16)17/h2-5,15H,1,6H2,(H,16,17)/p-1
InChIKeyZJBGTQCMTMWNPF-UHFFFAOYSA-M
XLogP-0.90
TPSA95.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.12
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 3631066
4-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 3280679
4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 3631065
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 4282741
(4Z)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2289318
(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2287927
2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 7322138
[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2285154
2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2236202
2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126202027
2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 7029230
4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 3273450

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate (CID 4653109) is 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate is C=c1[nH]oc(=O)c1=Cc1ccc(OCC(=O)[O-])c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is ZJBGTQCMTMWNPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10BrNO5/c1-7-9(13(18)20-15-7)4-8-2-3-11(10(14)5-8)19-6-12(16)17/h2-5,15H,1,6H2,(H,16,17)/p-1.
What are the key properties of 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate?
2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 339.12 g/mol, XLogP of -0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 4653109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).