3,5-dichloro-4-methoxycarbonylbenzoic acid

C9H6Cl2O4 — CID 18673016

IUPAC3,5-dichloro-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C9H6Cl2O4/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3H,1H3,(H,12,13)
InChIKeyHEPDHTNDZDMUBB-UHFFFAOYSA-N
MW249.05 g/mol
LogP2.48
Rot. Bonds2

About 3,5-dichloro-4-methoxycarbonylbenzoic acid

3,5-dichloro-4-methoxycarbonylbenzoic acid (PubChem CID 18673016) has the molecular formula C9H6Cl2O4 and a molecular weight of 249.05 g/mol. Its IUPAC name is 3,5-dichloro-4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-methoxycarbonylbenzoic acid
PubChem CID18673016
Molecular FormulaC9H6Cl2O4
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name3,5-dichloro-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C9H6Cl2O4/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3H,1H3,(H,12,13)
InChIKeyHEPDHTNDZDMUBB-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Dichlorobenzoic acid
CID 5811
2,6-Dichlorobenzoic acid
CID 5758
2,4-Dichlorobenzoic Acid
CID 5787
2,5-Dichlorobenzoic acid
CID 5784
Methyl 2,5-dichlorobenzoate
CID 17947
Methyl 2-chlorobenzoate
CID 11895
Chlorthal-monomethyl
CID 13455
3,5-Dichloro-4-methylbenzoic acid
CID 18533234
1,4-Benzenedicarboxylic acid, 2,5-dichloro-
CID 83739
Methyl 3-chlorobenzoate
CID 17946
3-Chloro-4-methylbenzoic Acid
CID 78840
Methyl 3,5-dichlorobenzoate
CID 76192

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-methoxycarbonylbenzoic acid?
The IUPAC name of 3,5-dichloro-4-methoxycarbonylbenzoic acid (CID 18673016) is 3,5-dichloro-4-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3,5-dichloro-4-methoxycarbonylbenzoic acid?
The canonical SMILES for 3,5-dichloro-4-methoxycarbonylbenzoic acid is COC(=O)c1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-methoxycarbonylbenzoic acid?
The InChIKey is HEPDHTNDZDMUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O4/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3H,1H3,(H,12,13).
What are the key properties of 3,5-dichloro-4-methoxycarbonylbenzoic acid?
3,5-dichloro-4-methoxycarbonylbenzoic acid has a molecular weight of 249.05 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 18673016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).