2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid

C12H9Cl4NO3 — CID 1099299

IUPAC2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCC1
InChIInChI=1S/C12H9Cl4NO3/c13-7-5(11(18)17-3-1-2-4-17)6(12(19)20)8(14)10(16)9(7)15/h1-4H2,(H,19,20)
InChIKeyKKDDSLVLKBQARB-UHFFFAOYSA-N
MW357.02 g/mol
LogP4.23
Rot. Bonds2

About 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid

2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid (PubChem CID 1099299) has the molecular formula C12H9Cl4NO3 and a molecular weight of 357.02 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid
PubChem CID1099299
Molecular FormulaC12H9Cl4NO3
Molecular Weight357.02 g/mol
Exact Mass354.93
IUPAC Name2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCC1
InChIInChI=1S/C12H9Cl4NO3/c13-7-5(11(18)17-3-1-2-4-17)6(12(19)20)8(14)10(16)9(7)15/h1-4H2,(H,19,20)
InChIKeyKKDDSLVLKBQARB-UHFFFAOYSA-N
XLogP4.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.02
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid 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

2-(1-Azepanylcarbonyl)-3,4,5,6-tetrachlorobenzoic acid
CID 1099300
2,3,4,5-Tetrachloro-6-(morpholin-4-ylcarbonyl)benzoic acid
CID 648309
4,5-Dichloro-2-(pyrrolidinylcarbonyl)benzoic acid
CID 1121529
3-(4,5,6,7-Tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 628371
2-Carbamoyl-3,4,5,6-tetrachlorobenzoic acid
CID 273072
2,3,4,5-Tetrachloro-6-((dihexylamino)carbonyl)benzoic acid
CID 106043
2,3,4,5-Tetrachloro-6-(((3-methoxypropyl)amino)carbonyl)benzoic acid
CID 105780
4,5-Dichloro-2-(piperidine-1-carbonyl)benzoic acid
CID 747114
2,3,4,5-Tetrachloro-6-(diethylcarbamoyl)benzoic acid
CID 237759
tetrachlorophthalic acid N-n-butylimide
CID 305591
2,3,4,5,6-pentachloro-N,N-diethyl-1-hydroxy-1-methyl-1h-indene-7-carboxamide
CID 129753047
2,4,5,6-tetrachloro-N,N-diethyl-1-hydroxy-1,3-dimethyl-1h-indene-7-carboxamide
CID 129753985

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid (CID 1099299) is 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCC1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid?
The InChIKey is KKDDSLVLKBQARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl4NO3/c13-7-5(11(18)17-3-1-2-4-17)6(12(19)20)8(14)10(16)9(7)15/h1-4H2,(H,19,20).
What are the key properties of 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid?
2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid has a molecular weight of 357.02 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 1099299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).