2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid

C11H13ClN2O4S — CID 155278769

IUPAC2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
SMILESCNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC=C2
InChIInChI=1S/C11H13ClN2O4S/c1-13-11(15)9-8(12)10(19(16,17)18)7-5-3-2-4-6-14(7)9/h3,5H,2,4,6H2,1H3,(H,13,15)(H,16,17,18)
InChIKeyBJPWHMQZFCCXBL-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.55
Rot. Bonds2

About 2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid

2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid (PubChem CID 155278769) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid.

Molecular Properties

Compound Name2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
PubChem CID155278769
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.75 g/mol
Exact Mass304.03
IUPAC Name2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
SMILESCNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC=C2
InChIInChI=1S/C11H13ClN2O4S/c1-13-11(15)9-8(12)10(19(16,17)18)7-5-3-2-4-6-14(7)9/h3,5H,2,4,6H2,1H3,(H,13,15)(H,16,17,18)
InChIKeyBJPWHMQZFCCXBL-UHFFFAOYSA-N
XLogP1.55
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.55
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)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
The IUPAC name of 2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid (CID 155278769) is 2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid.
What is the SMILES notation for 2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
The canonical SMILES for 2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid is CNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC=C2.
What is the InChIKey of 2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
The InChIKey is BJPWHMQZFCCXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-13-11(15)9-8(12)10(19(16,17)18)7-5-3-2-4-6-14(7)9/h3,5H,2,4,6H2,1H3,(H,13,15)(H,16,17,18).
What are the key properties of 2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid?
2-chloro-3-(methylcarbamoyl)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid has a molecular weight of 304.75 g/mol, XLogP of 1.55, 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)-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid is sourced from PubChem (CID 155278769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).