3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate

C15H4Br4NO4- — CID 4217895

IUPAC3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C([O-])c1cccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c1
InChIInChI=1S/C15H5Br4NO4/c16-9-7-8(10(17)12(19)11(9)18)14(22)20(13(7)21)6-3-1-2-5(4-6)15(23)24/h1-4H,(H,23,24)/p-1
InChIKeySCAFWJSSBNAKLU-UHFFFAOYSA-M
MW581.82 g/mol
LogP3.90
Rot. Bonds2

About 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate

3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 4217895) has the molecular formula C15H4Br4NO4- and a molecular weight of 581.82 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID4217895
Molecular FormulaC15H4Br4NO4-
Molecular Weight581.82 g/mol
Exact Mass577.69
IUPAC Name3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C([O-])c1cccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c1
InChIInChI=1S/C15H5Br4NO4/c16-9-7-8(10(17)12(19)11(9)18)14(22)20(13(7)21)6-3-1-2-5(4-6)15(23)24/h1-4H,(H,23,24)/p-1
InChIKeySCAFWJSSBNAKLU-UHFFFAOYSA-M
XLogP3.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.82
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
CID 167333205
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 18389050
3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 3274083
3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 5046258
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6952927
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
3-[(1S,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 11880654
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
3-[(15R,19S)-1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7121567
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 4133388

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate (CID 4217895) is 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate is O=C([O-])c1cccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c1.
What is the InChIKey of 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is SCAFWJSSBNAKLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H5Br4NO4/c16-9-7-8(10(17)12(19)11(9)18)14(22)20(13(7)21)6-3-1-2-5(4-6)15(23)24/h1-4H,(H,23,24)/p-1.
What are the key properties of 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate?
3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 581.82 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 4217895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).