7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide

C9H9ClN2O3S — CID 146372436

IUPAC7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
SMILESO=S1(=O)NCC2(CC2)Oc2nc(Cl)ccc21
InChIInChI=1S/C9H9ClN2O3S/c10-7-2-1-6-8(12-7)15-9(3-4-9)5-11-16(6,13)14/h1-2,11H,3-5H2
InChIKeyQQDLKYMKWOAEPW-UHFFFAOYSA-N
MW260.70 g/mol
LogP0.94
Rot. Bonds

About 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide

7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide (PubChem CID 146372436) has the molecular formula C9H9ClN2O3S and a molecular weight of 260.70 g/mol. Its IUPAC name is 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide.

Molecular Properties

Compound Name7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
PubChem CID146372436
Molecular FormulaC9H9ClN2O3S
Molecular Weight260.70 g/mol
Exact Mass260.00
IUPAC Name7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
SMILESO=S1(=O)NCC2(CC2)Oc2nc(Cl)ccc21
InChIInChI=1S/C9H9ClN2O3S/c10-7-2-1-6-8(12-7)15-9(3-4-9)5-11-16(6,13)14/h1-2,11H,3-5H2
InChIKeyQQDLKYMKWOAEPW-UHFFFAOYSA-N
XLogP0.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
The IUPAC name of 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide (CID 146372436) is 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide.
What is the SMILES notation for 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
The canonical SMILES for 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide is O=S1(=O)NCC2(CC2)Oc2nc(Cl)ccc21.
What is the InChIKey of 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
The InChIKey is QQDLKYMKWOAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3S/c10-7-2-1-6-8(12-7)15-9(3-4-9)5-11-16(6,13)14/h1-2,11H,3-5H2.
What are the key properties of 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide?
7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide has a molecular weight of 260.70 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide is sourced from PubChem (CID 146372436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).