2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C16H10BrNO4 — CID 1363480

IUPAC2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1cc(Br)ccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C16H10BrNO4/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(16(21)22)7-12(11)15(18)20/h2-7H,1H3,(H,21,22)
InChIKeyBEFOTYUKOJBOMC-UHFFFAOYSA-N
MW360.16 g/mol
LogP3.26
Rot. Bonds2

About 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 1363480) has the molecular formula C16H10BrNO4 and a molecular weight of 360.16 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID1363480
Molecular FormulaC16H10BrNO4
Molecular Weight360.16 g/mol
Exact Mass358.98
IUPAC Name2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1cc(Br)ccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C16H10BrNO4/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(16(21)22)7-12(11)15(18)20/h2-7H,1H3,(H,21,22)
InChIKeyBEFOTYUKOJBOMC-UHFFFAOYSA-N
XLogP3.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 30106047
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
[2-(4-bromophenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 983727
5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 1036032
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6990160
5-bromo-2-(4-bromo-2,6-dimethylphenyl)isoindole-1,3-dione
CID 60976544

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 1363480) is 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is Cc1cc(Br)ccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is BEFOTYUKOJBOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO4/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(16(21)22)7-12(11)15(18)20/h2-7H,1H3,(H,21,22).
What are the key properties of 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 360.16 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 1363480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).