2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid

C12H11IN2O4 — CID 168697535

IUPAC2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid
SMILESNC(=O)C1CC(=O)N(c2c(I)cccc2C(=O)O)C1
InChIInChI=1S/C12H11IN2O4/c13-8-3-1-2-7(12(18)19)10(8)15-5-6(11(14)17)4-9(15)16/h1-3,6H,4-5H2,(H2,14,17)(H,18,19)
InChIKeyKPAUEVSBQREIAF-UHFFFAOYSA-N
MW374.13 g/mol
LogP0.83
Rot. Bonds3

About 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid

2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid (PubChem CID 168697535) 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)-3-iodobenzoic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid
PubChem CID168697535
Molecular FormulaC12H11IN2O4
Molecular Weight374.13 g/mol
Exact Mass373.98
IUPAC Name2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid
SMILESNC(=O)C1CC(=O)N(c2c(I)cccc2C(=O)O)C1
InChIInChI=1S/C12H11IN2O4/c13-8-3-1-2-7(12(18)19)10(8)15-5-6(11(14)17)4-9(15)16/h1-3,6H,4-5H2,(H2,14,17)(H,18,19)
InChIKeyKPAUEVSBQREIAF-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

1-(2-carboxy-6-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691543
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid
CID 168697968
2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168700387
(3S)-1-[3-[(4R)-4-carbamoyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94076238
1-[2-chloro-6-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697516
3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
CID 168688895
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 168698325
1-(2,3-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698402
3-hydroxy-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703238
(3R)-1-(3-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076150
1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697513
5-oxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 168697848

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid?
The IUPAC name of 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid (CID 168697535) is 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid?
The canonical SMILES for 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid is NC(=O)C1CC(=O)N(c2c(I)cccc2C(=O)O)C1.
What is the InChIKey of 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid?
The InChIKey is KPAUEVSBQREIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O4/c13-8-3-1-2-7(12(18)19)10(8)15-5-6(11(14)17)4-9(15)16/h1-3,6H,4-5H2,(H2,14,17)(H,18,19).
What are the key properties of 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid?
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-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)-3-iodobenzoic acid is sourced from PubChem (CID 168697535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).