methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate

C16H10BrNO5 — CID 26457822

IUPACmethyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3cccc(Br)c3C2=O)cc1O
InChIInChI=1S/C16H10BrNO5/c1-23-16(22)9-6-5-8(7-12(9)19)18-14(20)10-3-2-4-11(17)13(10)15(18)21/h2-7,19H,1H3
InChIKeyYHDRHHURRRRWBX-UHFFFAOYSA-N
MW376.16 g/mol
LogP2.74
Rot. Bonds2

About methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate

methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate (PubChem CID 26457822) has the molecular formula C16H10BrNO5 and a molecular weight of 376.16 g/mol. Its IUPAC name is methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate
PubChem CID26457822
Molecular FormulaC16H10BrNO5
Molecular Weight376.16 g/mol
Exact Mass374.97
IUPAC Namemethyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3cccc(Br)c3C2=O)cc1O
InChIInChI=1S/C16H10BrNO5/c1-23-16(22)9-6-5-8(7-12(9)19)18-14(20)10-3-2-4-11(17)13(10)15(18)21/h2-7,19H,1H3
InChIKeyYHDRHHURRRRWBX-UHFFFAOYSA-N
XLogP2.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate
CID 67632360
methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 168517112
4-bromo-2-(2-methoxyphenyl)isoindole-1,3-dione
CID 2836357
4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione
CID 23825763
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034
4-bromo-2-(2-methylphenyl)isoindole-1,3-dione
CID 169336941
methyl 2-hydroxy-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702194
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
methyl 8-bromo-3-chloronaphthalene-1-carboxylate
CID 154726007
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate?
The IUPAC name of methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate (CID 26457822) is methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate is COC(=O)c1ccc(N2C(=O)c3cccc(Br)c3C2=O)cc1O.
What is the InChIKey of methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate?
The InChIKey is YHDRHHURRRRWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO5/c1-23-16(22)9-6-5-8(7-12(9)19)18-14(20)10-3-2-4-11(17)13(10)15(18)21/h2-7,19H,1H3.
What are the key properties of methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate?
methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate has a molecular weight of 376.16 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate is sourced from PubChem (CID 26457822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).