2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium

C14H10Cl3NO4 — CID 139077153

IUPAC2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium
SMILESO=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.[NH3+]c1ccc(Cl)cc1
InChIInChI=1S/C8H4Cl2O4.C6H6ClN/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10;7-5-1-3-6(8)4-2-5/h1-2H,(H,11,12)(H,13,14);1-4H,8H2
InChIKeyXKKSKHOWNQGVIT-UHFFFAOYSA-N
MW362.60 g/mol
LogP2.27
Rot. Bonds2

About 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium

2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium (PubChem CID 139077153) has the molecular formula C14H10Cl3NO4 and a molecular weight of 362.60 g/mol. Its IUPAC name is 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium.

Molecular Properties

Compound Name2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium
PubChem CID139077153
Molecular FormulaC14H10Cl3NO4
Molecular Weight362.60 g/mol
Exact Mass360.97
IUPAC Name2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium
SMILESO=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.[NH3+]c1ccc(Cl)cc1
InChIInChI=1S/C8H4Cl2O4.C6H6ClN/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10;7-5-1-3-6(8)4-2-5/h1-2H,(H,11,12)(H,13,14);1-4H,8H2
InChIKeyXKKSKHOWNQGVIT-UHFFFAOYSA-N
XLogP2.27
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium 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

bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)
CID 139060511
sodium 2,4,5-tricarboxybenzoate
CID 100958061
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
sodium 2-carboxy-4-chloro-5-methylbenzoate
CID 169225016
pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
CID 173357348
4,5-dichloro-2-[(4-hydroxyphenyl)carbamoyl]benzoic acid
CID 871568
bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron
CID 139054631
1,4-dichlorobenzene;phthalic acid
CID 146444395
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
4,5-dichloro-1-N,2-N-bis(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 3421055
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium?
The IUPAC name of 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium (CID 139077153) is 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium.
What is the SMILES notation for 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium?
The canonical SMILES for 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium is O=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.[NH3+]c1ccc(Cl)cc1.
What is the InChIKey of 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium?
The InChIKey is XKKSKHOWNQGVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O4.C6H6ClN/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10;7-5-1-3-6(8)4-2-5/h1-2H,(H,11,12)(H,13,14);1-4H,8H2.
What are the key properties of 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium?
2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium has a molecular weight of 362.60 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium is sourced from PubChem (CID 139077153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).