2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid

C12H11IN2O4 — CID 168697968

IUPAC2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid
SMILESNC(=O)C1CC(=O)N(c2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C12H11IN2O4/c13-7-1-2-9(8(4-7)12(18)19)15-5-6(11(14)17)3-10(15)16/h1-2,4,6H,3,5H2,(H2,14,17)(H,18,19)
InChIKeyWWQHKSMNHLQZFB-UHFFFAOYSA-N
MW374.13 g/mol
LogP0.83
Rot. Bonds3

About 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid

2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid (PubChem CID 168697968) has the molecular formula C12H11IN2O4 and a molecular weight of 374.13 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid
PubChem CID168697968
Molecular FormulaC12H11IN2O4
Molecular Weight374.13 g/mol
Exact Mass373.98
IUPAC Name2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid
SMILESNC(=O)C1CC(=O)N(c2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C12H11IN2O4/c13-7-1-2-9(8(4-7)12(18)19)15-5-6(11(14)17)3-10(15)16/h1-2,4,6H,3,5H2,(H2,14,17)(H,18,19)
InChIKeyWWQHKSMNHLQZFB-UHFFFAOYSA-N
XLogP0.83
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.13
LogP ≤ 50.83
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

5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 168698325
1-(2-amino-5-iodophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691866
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168697665
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid
CID 168697535
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid
CID 168696744
(3S)-1-(4-carbamoyl-2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076113
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830
4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709837
(3R)-1-(3-chloro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94077492
4-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671435

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid?
The IUPAC name of 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid (CID 168697968) is 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid?
The canonical SMILES for 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid is NC(=O)C1CC(=O)N(c2ccc(I)cc2C(=O)O)C1.
What is the InChIKey of 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid?
The InChIKey is WWQHKSMNHLQZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O4/c13-7-1-2-9(8(4-7)12(18)19)15-5-6(11(14)17)3-10(15)16/h1-2,4,6H,3,5H2,(H2,14,17)(H,18,19).
What are the key properties of 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid?
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid has a molecular weight of 374.13 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid is sourced from PubChem (CID 168697968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).