4,5-dichloro-2-methoxycarbonylbenzoate

C9H5Cl2O4- — CID 71345963

IUPAC4,5-dichloro-2-methoxycarbonylbenzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1C(=O)[O-]
InChIInChI=1S/C9H6Cl2O4/c1-15-9(14)5-3-7(11)6(10)2-4(5)8(12)13/h2-3H,1H3,(H,12,13)/p-1
InChIKeyZKGKTIKTGHPAFM-UHFFFAOYSA-M
MW248.04 g/mol
LogP1.14
Rot. Bonds2

About 4,5-dichloro-2-methoxycarbonylbenzoate

4,5-dichloro-2-methoxycarbonylbenzoate (PubChem CID 71345963) has the molecular formula C9H5Cl2O4- and a molecular weight of 248.04 g/mol. Its IUPAC name is 4,5-dichloro-2-methoxycarbonylbenzoate.

Molecular Properties

Compound Name4,5-dichloro-2-methoxycarbonylbenzoate
PubChem CID71345963
Molecular FormulaC9H5Cl2O4-
Molecular Weight248.04 g/mol
Exact Mass246.96
IUPAC Name4,5-dichloro-2-methoxycarbonylbenzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1C(=O)[O-]
InChIInChI=1S/C9H6Cl2O4/c1-15-9(14)5-3-7(11)6(10)2-4(5)8(12)13/h2-3H,1H3,(H,12,13)/p-1
InChIKeyZKGKTIKTGHPAFM-UHFFFAOYSA-M
XLogP1.14
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.04
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5-dichloro-2-methoxycarbonylbenzoate 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

methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate
CID 23046751
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
4-methoxycarbonylfuran-3-carboxylate
CID 18696610
4-formyl-2-methoxycarbonylbenzoate
CID 170985787
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-methoxycarbonylbenzoate?
The IUPAC name of 4,5-dichloro-2-methoxycarbonylbenzoate (CID 71345963) is 4,5-dichloro-2-methoxycarbonylbenzoate.
What is the SMILES notation for 4,5-dichloro-2-methoxycarbonylbenzoate?
The canonical SMILES for 4,5-dichloro-2-methoxycarbonylbenzoate is COC(=O)c1cc(Cl)c(Cl)cc1C(=O)[O-].
What is the InChIKey of 4,5-dichloro-2-methoxycarbonylbenzoate?
The InChIKey is ZKGKTIKTGHPAFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6Cl2O4/c1-15-9(14)5-3-7(11)6(10)2-4(5)8(12)13/h2-3H,1H3,(H,12,13)/p-1.
What are the key properties of 4,5-dichloro-2-methoxycarbonylbenzoate?
4,5-dichloro-2-methoxycarbonylbenzoate has a molecular weight of 248.04 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-methoxycarbonylbenzoate is sourced from PubChem (CID 71345963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).