3-bromobenzene-1,2-dicarbonyl chloride

C8H3BrCl2O2 — CID 87748694

IUPAC3-bromobenzene-1,2-dicarbonyl chloride
SMILESO=C(Cl)c1cccc(Br)c1C(=O)Cl
InChIInChI=1S/C8H3BrCl2O2/c9-5-3-1-2-4(7(10)12)6(5)8(11)13/h1-3H
InChIKeyXPKCUKYZEQRZBW-UHFFFAOYSA-N
MW281.92 g/mol
LogP3.21
Rot. Bonds2

About 3-bromobenzene-1,2-dicarbonyl chloride

3-bromobenzene-1,2-dicarbonyl chloride (PubChem CID 87748694) has the molecular formula C8H3BrCl2O2 and a molecular weight of 281.92 g/mol. Its IUPAC name is 3-bromobenzene-1,2-dicarbonyl chloride.

Molecular Properties

Compound Name3-bromobenzene-1,2-dicarbonyl chloride
PubChem CID87748694
Molecular FormulaC8H3BrCl2O2
Molecular Weight281.92 g/mol
Exact Mass279.87
IUPAC Name3-bromobenzene-1,2-dicarbonyl chloride
SMILESO=C(Cl)c1cccc(Br)c1C(=O)Cl
InChIInChI=1S/C8H3BrCl2O2/c9-5-3-1-2-4(7(10)12)6(5)8(11)13/h1-3H
InChIKeyXPKCUKYZEQRZBW-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.92
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibromobenzene-1,2-dicarbonyl chloride
CID 101290918
3-nitrosobenzene-1,2-dicarbonyl chloride
CID 175328999
benzene-1,2,3,4,5-pentacarbonyl chloride
CID 141287344
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
3-butylbenzene-1,2-dicarbonyl chloride
CID 18925831
naphthalene-1,2,3,8-tetracarbonyl chloride
CID 91440128
6-bromo-3-chloro-2-fluorobenzoyl chloride
CID 83409619
1-(2-bromo-6-hydroxyphenyl)ethanone
CID 53407096
2-bromonaphthalene-1-carbonyl chloride;ethane
CID 144648611
6-bromo-2-chloro-3-fluorobenzoyl chloride
CID 129080978
naphthalene-1,4,5-tricarbonyl chloride
CID 139807498
3-bromo-2-hydroxybenzoic acid
CID 520927

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzene-1,2-dicarbonyl chloride?
The IUPAC name of 3-bromobenzene-1,2-dicarbonyl chloride (CID 87748694) is 3-bromobenzene-1,2-dicarbonyl chloride.
What is the SMILES notation for 3-bromobenzene-1,2-dicarbonyl chloride?
The canonical SMILES for 3-bromobenzene-1,2-dicarbonyl chloride is O=C(Cl)c1cccc(Br)c1C(=O)Cl.
What is the InChIKey of 3-bromobenzene-1,2-dicarbonyl chloride?
The InChIKey is XPKCUKYZEQRZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrCl2O2/c9-5-3-1-2-4(7(10)12)6(5)8(11)13/h1-3H.
What are the key properties of 3-bromobenzene-1,2-dicarbonyl chloride?
3-bromobenzene-1,2-dicarbonyl chloride has a molecular weight of 281.92 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzene-1,2-dicarbonyl chloride is sourced from PubChem (CID 87748694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).