4-chloro-2-methoxycarbonylbenzoic acid

C9H7ClO4 — CID 58541939

IUPAC4-chloro-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C9H7ClO4/c1-14-9(13)7-4-5(10)2-3-6(7)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyPTKKDFIIKYHQQP-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.82
Rot. Bonds2

About 4-chloro-2-methoxycarbonylbenzoic acid

4-chloro-2-methoxycarbonylbenzoic acid (PubChem CID 58541939) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is 4-chloro-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-methoxycarbonylbenzoic acid
PubChem CID58541939
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name4-chloro-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C9H7ClO4/c1-14-9(13)7-4-5(10)2-3-6(7)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyPTKKDFIIKYHQQP-UHFFFAOYSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
4-(5-chloro-2-methoxycarbonylphenyl)-6-methylpyridine-3-carboxylic acid
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2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid
CID 158790504
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4-chloro-2-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53227913
2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate
CID 157480284
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
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methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
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methyl 2-(2-acetyloxyacetyl)-5-chlorobenzoate
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1-O-[(Z)-1-aminoethylideneamino] 2-O-methyl 4-chlorobenzene-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-chloro-2-methoxycarbonylbenzoic acid (CID 58541939) is 4-chloro-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-chloro-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-chloro-2-methoxycarbonylbenzoic acid is COC(=O)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-methoxycarbonylbenzoic acid?
The InChIKey is PTKKDFIIKYHQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-14-9(13)7-4-5(10)2-3-6(7)8(11)12/h2-4H,1H3,(H,11,12).
What are the key properties of 4-chloro-2-methoxycarbonylbenzoic acid?
4-chloro-2-methoxycarbonylbenzoic acid has a molecular weight of 214.60 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 58541939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).