3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid

C10H13ClN2O4S — CID 146496267

IUPAC3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
SMILESNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCCC2
InChIInChI=1S/C10H13ClN2O4S/c11-7-8(10(12)14)13-5-3-1-2-4-6(13)9(7)18(15,16)17/h1-5H2,(H2,12,14)(H,15,16,17)
InChIKeyYGXNPJAVOGDFSC-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.21
Rot. Bonds2

About 3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid

3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid (PubChem CID 146496267) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid.

Molecular Properties

Compound Name3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
PubChem CID146496267
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
SMILESNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCCC2
InChIInChI=1S/C10H13ClN2O4S/c11-7-8(10(12)14)13-5-3-1-2-4-6(13)9(7)18(15,16)17/h1-5H2,(H2,12,14)(H,15,16,17)
InChIKeyYGXNPJAVOGDFSC-UHFFFAOYSA-N
XLogP1.21
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.21
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-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
The IUPAC name of 3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid (CID 146496267) is 3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid.
What is the SMILES notation for 3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
The canonical SMILES for 3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid is NC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCCC2.
What is the InChIKey of 3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
The InChIKey is YGXNPJAVOGDFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c11-7-8(10(12)14)13-5-3-1-2-4-6(13)9(7)18(15,16)17/h1-5H2,(H2,12,14)(H,15,16,17).
What are the key properties of 3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
3-carbamoyl-2-chloro-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid has a molecular weight of 292.74 g/mol, XLogP of 1.21, 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-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid is sourced from PubChem (CID 146496267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).