2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid

C9H9ClN2O4S — CID 155278718

IUPAC2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid
SMILESCNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CC=C2
InChIInChI=1S/C9H9ClN2O4S/c1-11-9(13)7-6(10)8(17(14,15)16)5-3-2-4-12(5)7/h2-3H,4H2,1H3,(H,11,13)(H,14,15,16)
InChIKeyMWQPXSADEIABGQ-UHFFFAOYSA-N
MW276.70 g/mol
LogP0.77
Rot. Bonds2

About 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid

2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid (PubChem CID 155278718) has the molecular formula C9H9ClN2O4S and a molecular weight of 276.70 g/mol. Its IUPAC name is 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid.

Molecular Properties

Compound Name2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid
PubChem CID155278718
Molecular FormulaC9H9ClN2O4S
Molecular Weight276.70 g/mol
Exact Mass276.00
IUPAC Name2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid
SMILESCNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CC=C2
InChIInChI=1S/C9H9ClN2O4S/c1-11-9(13)7-6(10)8(17(14,15)16)5-3-2-4-12(5)7/h2-3H,4H2,1H3,(H,11,13)(H,14,15,16)
InChIKeyMWQPXSADEIABGQ-UHFFFAOYSA-N
XLogP0.77
TPSA88.40 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 ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid?
The IUPAC name of 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid (CID 155278718) is 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid.
What is the SMILES notation for 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid?
The canonical SMILES for 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid is CNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CC=C2.
What is the InChIKey of 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid?
The InChIKey is MWQPXSADEIABGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4S/c1-11-9(13)7-6(10)8(17(14,15)16)5-3-2-4-12(5)7/h2-3H,4H2,1H3,(H,11,13)(H,14,15,16).
What are the key properties of 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid?
2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid has a molecular weight of 276.70 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(methylcarbamoyl)-5H-pyrrolizine-1-sulfonic acid is sourced from PubChem (CID 155278718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).