3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid

C8H7ClN2O4S — CID 146496605

IUPAC3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid
SMILESNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CC=C2
InChIInChI=1S/C8H7ClN2O4S/c9-5-6(8(10)12)11-3-1-2-4(11)7(5)16(13,14)15/h1-2H,3H2,(H2,10,12)(H,13,14,15)
InChIKeyHQXFBHBAIUBSBY-UHFFFAOYSA-N
MW262.67 g/mol
LogP0.51
Rot. Bonds2

About 3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid

3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid (PubChem CID 146496605) has the molecular formula C8H7ClN2O4S and a molecular weight of 262.67 g/mol. Its IUPAC name is 3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid.

Molecular Properties

Compound Name3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid
PubChem CID146496605
Molecular FormulaC8H7ClN2O4S
Molecular Weight262.67 g/mol
Exact Mass261.98
IUPAC Name3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid
SMILESNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CC=C2
InChIInChI=1S/C8H7ClN2O4S/c9-5-6(8(10)12)11-3-1-2-4(11)7(5)16(13,14)15/h1-2H,3H2,(H2,10,12)(H,13,14,15)
InChIKeyHQXFBHBAIUBSBY-UHFFFAOYSA-N
XLogP0.51
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 50.51
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 3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid?
The IUPAC name of 3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid (CID 146496605) is 3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid.
What is the SMILES notation for 3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid?
The canonical SMILES for 3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid is NC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CC=C2.
What is the InChIKey of 3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid?
The InChIKey is HQXFBHBAIUBSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4S/c9-5-6(8(10)12)11-3-1-2-4(11)7(5)16(13,14)15/h1-2H,3H2,(H2,10,12)(H,13,14,15).
What are the key properties of 3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid?
3-carbamoyl-2-chloro-5H-pyrrolizine-1-sulfonic acid has a molecular weight of 262.67 g/mol, XLogP of 0.51, 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-5H-pyrrolizine-1-sulfonic acid is sourced from PubChem (CID 146496605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).