2-bromoterephthalic acid;4-chlorophthalic acid

C16H10BrClO8 — CID 70572370

IUPAC2-bromoterephthalic acid;4-chlorophthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(Br)c1.O=C(O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C8H5BrO4.C8H5ClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;9-4-1-2-5(7(10)11)6(3-4)8(12)13/h2*1-3H,(H,10,11)(H,12,13)
InChIKeyWDULEBJDYNELKH-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.58
Rot. Bonds4

About 2-bromoterephthalic acid;4-chlorophthalic acid

2-bromoterephthalic acid;4-chlorophthalic acid (PubChem CID 70572370) has the molecular formula C16H10BrClO8 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-bromoterephthalic acid;4-chlorophthalic acid.

Molecular Properties

Compound Name2-bromoterephthalic acid;4-chlorophthalic acid
PubChem CID70572370
Molecular FormulaC16H10BrClO8
Molecular Weight445.61 g/mol
Exact Mass443.92
IUPAC Name2-bromoterephthalic acid;4-chlorophthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(Br)c1.O=C(O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C8H5BrO4.C8H5ClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;9-4-1-2-5(7(10)11)6(3-4)8(12)13/h2*1-3H,(H,10,11)(H,12,13)
InChIKeyWDULEBJDYNELKH-UHFFFAOYSA-N
XLogP3.58
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-bromoterephthalic acid;4-chlorophthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromoterephthalic acid;dihydrochloride
CID 175123722
3-bromo-4-[(2-bromo-4-chlorobenzoyl)amino]benzoic acid
CID 107986722
4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
CID 587323
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2-acetyl-5-chlorobenzoic acid
CID 11229391
2-carbamoyl-5-chlorobenzoic acid
CID 57087443
3-bromo-6-chloronaphthalene-2-carboxylic acid
CID 175483572
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
CID 160911863
3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid
CID 87388247
(4-amino-3-bromophenyl)-(2-bromo-4-chlorophenyl)methanone
CID 107994532
2,4-dibromobenzoic acid
CID 11896

Frequently Asked Questions

What is the IUPAC name of 2-bromoterephthalic acid;4-chlorophthalic acid?
The IUPAC name of 2-bromoterephthalic acid;4-chlorophthalic acid (CID 70572370) is 2-bromoterephthalic acid;4-chlorophthalic acid.
What is the SMILES notation for 2-bromoterephthalic acid;4-chlorophthalic acid?
The canonical SMILES for 2-bromoterephthalic acid;4-chlorophthalic acid is O=C(O)c1ccc(C(=O)O)c(Br)c1.O=C(O)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-bromoterephthalic acid;4-chlorophthalic acid?
The InChIKey is WDULEBJDYNELKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO4.C8H5ClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;9-4-1-2-5(7(10)11)6(3-4)8(12)13/h2*1-3H,(H,10,11)(H,12,13).
What are the key properties of 2-bromoterephthalic acid;4-chlorophthalic acid?
2-bromoterephthalic acid;4-chlorophthalic acid has a molecular weight of 445.61 g/mol, XLogP of 3.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoterephthalic acid;4-chlorophthalic acid is sourced from PubChem (CID 70572370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).