4-carbonochloridoyl-3-chlorophthalic acid

C9H4Cl2O5 — CID 172696921

IUPAC4-carbonochloridoyl-3-chlorophthalic acid
SMILESO=C(Cl)c1ccc(C(=O)O)c(C(=O)O)c1Cl
InChIInChI=1S/C9H4Cl2O5/c10-6-4(7(11)12)2-1-3(8(13)14)5(6)9(15)16/h1-2H,(H,13,14)(H,15,16)
InChIKeyCLDLQZNAPUQPKN-UHFFFAOYSA-N
MW263.03 g/mol
LogP2.12
Rot. Bonds3

About 4-carbonochloridoyl-3-chlorophthalic acid

4-carbonochloridoyl-3-chlorophthalic acid (PubChem CID 172696921) has the molecular formula C9H4Cl2O5 and a molecular weight of 263.03 g/mol. Its IUPAC name is 4-carbonochloridoyl-3-chlorophthalic acid.

Molecular Properties

Compound Name4-carbonochloridoyl-3-chlorophthalic acid
PubChem CID172696921
Molecular FormulaC9H4Cl2O5
Molecular Weight263.03 g/mol
Exact Mass261.94
IUPAC Name4-carbonochloridoyl-3-chlorophthalic acid
SMILESO=C(Cl)c1ccc(C(=O)O)c(C(=O)O)c1Cl
InChIInChI=1S/C9H4Cl2O5/c10-6-4(7(11)12)2-1-3(8(13)14)5(6)9(15)16/h1-2H,(H,13,14)(H,15,16)
InChIKeyCLDLQZNAPUQPKN-UHFFFAOYSA-N
XLogP2.12
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.03
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichlorobenzene-1,3-dicarbonyl chloride
CID 21288822
sodium;3-chloro-4-hydroxyphthalic acid;hydride
CID 173314092
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
2-chlorothiophene-3,4-dicarboxylic acid
CID 126749996
3-chloro-4-pentylphthalic acid
CID 175092843
6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid
CID 139556982
2,6-dichloropyridine-3-carbonyl chloride;2,6-dichloropyridine-3-carboxylic acid
CID 159765877
4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid
CID 160734092
CID 174724694
CID 174724694
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
2,4-dichloro-3-methylbenzoyl chloride
CID 13235952

Frequently Asked Questions

What is the IUPAC name of 4-carbonochloridoyl-3-chlorophthalic acid?
The IUPAC name of 4-carbonochloridoyl-3-chlorophthalic acid (CID 172696921) is 4-carbonochloridoyl-3-chlorophthalic acid.
What is the SMILES notation for 4-carbonochloridoyl-3-chlorophthalic acid?
The canonical SMILES for 4-carbonochloridoyl-3-chlorophthalic acid is O=C(Cl)c1ccc(C(=O)O)c(C(=O)O)c1Cl.
What is the InChIKey of 4-carbonochloridoyl-3-chlorophthalic acid?
The InChIKey is CLDLQZNAPUQPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O5/c10-6-4(7(11)12)2-1-3(8(13)14)5(6)9(15)16/h1-2H,(H,13,14)(H,15,16).
What are the key properties of 4-carbonochloridoyl-3-chlorophthalic acid?
4-carbonochloridoyl-3-chlorophthalic acid has a molecular weight of 263.03 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbonochloridoyl-3-chlorophthalic acid is sourced from PubChem (CID 172696921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).