methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate

C16H8Br2ClNO4 — CID 168516487

IUPACmethyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1c(Br)cc(Cl)c(N2C(=O)c3ccccc3C2=O)c1Br
InChIInChI=1S/C16H8Br2ClNO4/c1-24-16(23)11-9(17)6-10(19)13(12(11)18)20-14(21)7-4-2-3-5-8(7)15(20)22/h2-6H,1H3
InChIKeyDSVKFELUQJQUHF-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.45
Rot. Bonds2

About methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate

methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 168516487) has the molecular formula C16H8Br2ClNO4 and a molecular weight of 473.50 g/mol. Its IUPAC name is methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID168516487
Molecular FormulaC16H8Br2ClNO4
Molecular Weight473.50 g/mol
Exact Mass470.85
IUPAC Namemethyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1c(Br)cc(Cl)c(N2C(=O)c3ccccc3C2=O)c1Br
InChIInChI=1S/C16H8Br2ClNO4/c1-24-16(23)11-9(17)6-10(19)13(12(11)18)20-14(21)7-4-2-3-5-8(7)15(20)22/h2-6H,1H3
InChIKeyDSVKFELUQJQUHF-UHFFFAOYSA-N
XLogP4.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-chloro-6-methylphenyl)isoindole-1,3-dione
CID 168516145
methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate
CID 156858410
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
3,5-dichloro-2-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 131107493
methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556225
2-(3-bromo-5-chloro-4-hydroxyphenyl)isoindole-1,3-dione
CID 168517011
2-(2-bromo-4-fluoro-6-methoxyphenyl)isoindole-1,3-dione
CID 168519363
methyl 2-bromo-6-phenylbenzoate
CID 13352656
2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione
CID 118326346
3,5-dichloro-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 168519790
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
2-(2,4-dibromo-3,5-dichlorophenyl)isoindole-1,3-dione
CID 168516524

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate (CID 168516487) is methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate is COC(=O)c1c(Br)cc(Cl)c(N2C(=O)c3ccccc3C2=O)c1Br.
What is the InChIKey of methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is DSVKFELUQJQUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2ClNO4/c1-24-16(23)11-9(17)6-10(19)13(12(11)18)20-14(21)7-4-2-3-5-8(7)15(20)22/h2-6H,1H3.
What are the key properties of methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate?
methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 473.50 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dibromo-4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 168516487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).