3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid

C9H9ClN2O4S — CID 146496150

IUPAC3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid
SMILESNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCC=C2
InChIInChI=1S/C9H9ClN2O4S/c10-6-7(9(11)13)12-4-2-1-3-5(12)8(6)17(14,15)16/h1,3H,2,4H2,(H2,11,13)(H,14,15,16)
InChIKeyYZOKPKVWXXHWAA-UHFFFAOYSA-N
MW276.70 g/mol
LogP0.90
Rot. Bonds2

About 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid

3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid (PubChem CID 146496150) has the molecular formula C9H9ClN2O4S and a molecular weight of 276.70 g/mol. Its IUPAC name is 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid.

Molecular Properties

Compound Name3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid
PubChem CID146496150
Molecular FormulaC9H9ClN2O4S
Molecular Weight276.70 g/mol
Exact Mass276.00
IUPAC Name3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid
SMILESNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCC=C2
InChIInChI=1S/C9H9ClN2O4S/c10-6-7(9(11)13)12-4-2-1-3-5(12)8(6)17(14,15)16/h1,3H,2,4H2,(H2,11,13)(H,14,15,16)
InChIKeyYZOKPKVWXXHWAA-UHFFFAOYSA-N
XLogP0.90
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid?
The IUPAC name of 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid (CID 146496150) is 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid.
What is the SMILES notation for 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid?
The canonical SMILES for 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid is NC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCC=C2.
What is the InChIKey of 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid?
The InChIKey is YZOKPKVWXXHWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4S/c10-6-7(9(11)13)12-4-2-1-3-5(12)8(6)17(14,15)16/h1,3H,2,4H2,(H2,11,13)(H,14,15,16).
What are the key properties of 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid?
3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid has a molecular weight of 276.70 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2-chloro-5,6-dihydroindolizine-1-sulfonic acid is sourced from PubChem (CID 146496150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).