1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid

C13H11IN2O3 — CID 79325105

IUPAC1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)Nc1cccc(I)c1
InChIInChI=1S/C13H11IN2O3/c14-9-3-1-4-10(7-9)15-12(17)8-16-6-2-5-11(16)13(18)19/h1-7H,8H2,(H,15,17)(H,18,19)
InChIKeyNRADKJDFCQARDR-UHFFFAOYSA-N
MW370.15 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325105) has the molecular formula C13H11IN2O3 and a molecular weight of 370.15 g/mol. Its IUPAC name is 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325105
Molecular FormulaC13H11IN2O3
Molecular Weight370.15 g/mol
Exact Mass369.98
IUPAC Name1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)Nc1cccc(I)c1
InChIInChI=1S/C13H11IN2O3/c14-9-3-1-4-10(7-9)15-12(17)8-16-6-2-5-11(16)13(18)19/h1-7H,8H2,(H,15,17)(H,18,19)
InChIKeyNRADKJDFCQARDR-UHFFFAOYSA-N
XLogP2.43
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 52.43
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-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325428
1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325609
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323926
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564
N-(3-iodophenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354432
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(3-iodophenyl)acetamide
CID 78962531
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(3-iodophenyl)acetamide
CID 106672965
2-chloro-N-(3-iodophenyl)acetamide
CID 2342100
2-anilino-N-(3-iodophenyl)acetamide
CID 47107105
1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107595265
N-(3-iodophenyl)-3,3-diphenylpropanamide
CID 1297500

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325105) is 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)Nc1cccc(I)c1.
What is the InChIKey of 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is NRADKJDFCQARDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O3/c14-9-3-1-4-10(7-9)15-12(17)8-16-6-2-5-11(16)13(18)19/h1-7H,8H2,(H,15,17)(H,18,19).
What are the key properties of 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 370.15 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).