3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid

C15H7BrClNO4 — CID 168517197

IUPAC3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1c(N2C(=O)c3ccccc3C2=O)ccc(Br)c1Cl
InChIInChI=1S/C15H7BrClNO4/c16-9-5-6-10(11(12(9)17)15(21)22)18-13(19)7-3-1-2-4-8(7)14(18)20/h1-6H,(H,21,22)
InChIKeyBPXIOYZNTVNYCU-UHFFFAOYSA-N
MW380.58 g/mol
LogP3.60
Rot. Bonds2

About 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid

3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 168517197) has the molecular formula C15H7BrClNO4 and a molecular weight of 380.58 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID168517197
Molecular FormulaC15H7BrClNO4
Molecular Weight380.58 g/mol
Exact Mass378.92
IUPAC Name3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1c(N2C(=O)c3ccccc3C2=O)ccc(Br)c1Cl
InChIInChI=1S/C15H7BrClNO4/c16-9-5-6-10(11(12(9)17)15(21)22)18-13(19)7-3-1-2-4-8(7)14(18)20/h1-6H,(H,21,22)
InChIKeyBPXIOYZNTVNYCU-UHFFFAOYSA-N
XLogP3.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.60
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-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034
2-(2,4-dibromo-3,5-dichlorophenyl)isoindole-1,3-dione
CID 168516524
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-hydroxybenzoic acid
CID 151137388
2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione
CID 168516269
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
2-[4-(bromomethyl)-2,3-dichlorophenyl]isoindole-1,3-dione
CID 19870965
3-bromo-2-chloro-6-(furan-2-yl)benzoic acid
CID 168525828
3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
CID 16785265
[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 168517976
3,5-dichloro-2-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 131107493
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid (CID 168517197) is 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid is O=C(O)c1c(N2C(=O)c3ccccc3C2=O)ccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is BPXIOYZNTVNYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrClNO4/c16-9-5-6-10(11(12(9)17)15(21)22)18-13(19)7-3-1-2-4-8(7)14(18)20/h1-6H,(H,21,22).
What are the key properties of 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid?
3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 380.58 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 168517197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).