3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid

C12H10Cl2N2O4 — CID 107048504

IUPAC3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C1CCC(C(=O)Nc2c(Cl)ccc(Cl)c2C(=O)O)N1
InChIInChI=1S/C12H10Cl2N2O4/c13-5-1-2-6(14)10(9(5)12(19)20)16-11(18)7-3-4-8(17)15-7/h1-2,7H,3-4H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyNVFAOEWOAYNLMT-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.91
Rot. Bonds3

About 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid

3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid (PubChem CID 107048504) has the molecular formula C12H10Cl2N2O4 and a molecular weight of 317.13 g/mol. Its IUPAC name is 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
PubChem CID107048504
Molecular FormulaC12H10Cl2N2O4
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C1CCC(C(=O)Nc2c(Cl)ccc(Cl)c2C(=O)O)N1
InChIInChI=1S/C12H10Cl2N2O4/c13-5-1-2-6(14)10(9(5)12(19)20)16-11(18)7-3-4-8(17)15-7/h1-2,7H,3-4H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyNVFAOEWOAYNLMT-UHFFFAOYSA-N
XLogP1.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid
CID 107048581
3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid
CID 107048594
(2S)-N-(3-bromo-4-chlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 675422
N-(3-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 64787520
3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid
CID 107048676
(2S)-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 26469933
5-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
CID 93058416
N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 103824877
(2R)-N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 103824880
6-[(5-oxopyrrolidine-2-carbonyl)amino]pyridine-2-carboxylic acid
CID 55248158
(2R)-N-(3,5-dichloro-2-hydroxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 103891199
N-(4-bromo-2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 25249643

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid (CID 107048504) is 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid is O=C1CCC(C(=O)Nc2c(Cl)ccc(Cl)c2C(=O)O)N1.
What is the InChIKey of 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid?
The InChIKey is NVFAOEWOAYNLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O4/c13-5-1-2-6(14)10(9(5)12(19)20)16-11(18)7-3-4-8(17)15-7/h1-2,7H,3-4H2,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid?
3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid has a molecular weight of 317.13 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107048504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).