1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid

C13H10ClIN2O3 — CID 107605953

IUPAC1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H10ClIN2O3/c14-9-6-8(15)3-4-10(9)16-12(18)7-17-5-1-2-11(17)13(19)20/h1-6H,7H2,(H,16,18)(H,19,20)
InChIKeyGSOJXNAGMPODMN-UHFFFAOYSA-N
MW404.59 g/mol
LogP3.08
Rot. Bonds4

About 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 107605953) has the molecular formula C13H10ClIN2O3 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID107605953
Molecular FormulaC13H10ClIN2O3
Molecular Weight404.59 g/mol
Exact Mass403.94
IUPAC Name1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H10ClIN2O3/c14-9-6-8(15)3-4-10(9)16-12(18)7-17-5-1-2-11(17)13(19)20/h1-6H,7H2,(H,16,18)(H,19,20)
InChIKeyGSOJXNAGMPODMN-UHFFFAOYSA-N
XLogP3.08
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325105
N-(2-chloro-4-iodophenyl)-1-ethylpyrrole-2-carboxamide
CID 107606836
1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325609
1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid
CID 79324400
N-(2-chloro-4-iodophenyl)-2-phenylacetamide
CID 1371739
2-chloro-N-(2-chloro-4-iodophenyl)acetamide
CID 43701527
N-(2-chloro-4-iodophenyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 107606838
2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid
CID 104601404
N-(2-chloro-4-iodophenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 2294415
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
N-(2-chloro-4-iodophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 103873896
1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107595265

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 107605953) is 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)Nc1ccc(I)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is GSOJXNAGMPODMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIN2O3/c14-9-6-8(15)3-4-10(9)16-12(18)7-17-5-1-2-11(17)13(19)20/h1-6H,7H2,(H,16,18)(H,19,20).
What are the key properties of 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 404.59 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 107605953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).