4-carbonochloridoylphthalic acid

C9H5ClO5 — CID 15105982

IUPAC4-carbonochloridoylphthalic acid
SMILESO=C(Cl)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H5ClO5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,12,13)(H,14,15)
InChIKeyZMMLGGRFOFITBV-UHFFFAOYSA-N
MW228.59 g/mol
LogP1.46
Rot. Bonds3

About 4-carbonochloridoylphthalic acid

4-carbonochloridoylphthalic acid (PubChem CID 15105982) has the molecular formula C9H5ClO5 and a molecular weight of 228.59 g/mol. Its IUPAC name is 4-carbonochloridoylphthalic acid.

Molecular Properties

Compound Name4-carbonochloridoylphthalic acid
PubChem CID15105982
Molecular FormulaC9H5ClO5
Molecular Weight228.59 g/mol
Exact Mass227.98
IUPAC Name4-carbonochloridoylphthalic acid
SMILESO=C(Cl)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H5ClO5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,12,13)(H,14,15)
InChIKeyZMMLGGRFOFITBV-UHFFFAOYSA-N
XLogP1.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.59
LogP ≤ 51.46
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

benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
ethane;4-methoxycarbonylphthalic acid
CID 143938031
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
CID 70344518
4-bromobenzene-1,3-dicarbonyl chloride
CID 13040870
4-fluorobenzene-1,3-dicarbonyl chloride
CID 21419886
2-bromobenzene-1,4-dicarbonyl chloride
CID 13431541
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-benzoylphthalic acid;bis(carbon dioxide)
CID 159894307
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971

Frequently Asked Questions

What is the IUPAC name of 4-carbonochloridoylphthalic acid?
The IUPAC name of 4-carbonochloridoylphthalic acid (CID 15105982) is 4-carbonochloridoylphthalic acid.
What is the SMILES notation for 4-carbonochloridoylphthalic acid?
The canonical SMILES for 4-carbonochloridoylphthalic acid is O=C(Cl)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-carbonochloridoylphthalic acid?
The InChIKey is ZMMLGGRFOFITBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,12,13)(H,14,15).
What are the key properties of 4-carbonochloridoylphthalic acid?
4-carbonochloridoylphthalic acid has a molecular weight of 228.59 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbonochloridoylphthalic acid is sourced from PubChem (CID 15105982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).