oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate

C15H13ClN4O4 — CID 11727787

IUPACoxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESO=C(OCC1CCOC1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C15H13ClN4O4/c16-10-1-2-12-13(5-10)19-14(18-20(12)22)11(6-17-19)15(21)24-8-9-3-4-23-7-9/h1-2,5-6,9H,3-4,7-8H2
InChIKeyOJOTYQLMNVPQBO-UHFFFAOYSA-N
MW348.75 g/mol
LogP1.36
Rot. Bonds3

About oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate

oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (PubChem CID 11727787) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
PubChem CID11727787
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Nameoxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESO=C(OCC1CCOC1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C15H13ClN4O4/c16-10-1-2-12-13(5-10)19-14(18-20(12)22)11(6-17-19)15(21)24-8-9-3-4-23-7-9/h1-2,5-6,9H,3-4,7-8H2
InChIKeyOJOTYQLMNVPQBO-UHFFFAOYSA-N
XLogP1.36
TPSA92.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The IUPAC name of oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (CID 11727787) is oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.
What is the SMILES notation for oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The canonical SMILES for oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is O=C(OCC1CCOC1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12.
What is the InChIKey of oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The InChIKey is OJOTYQLMNVPQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4/c16-10-1-2-12-13(5-10)19-14(18-20(12)22)11(6-17-19)15(21)24-8-9-3-4-23-7-9/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate has a molecular weight of 348.75 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is sourced from PubChem (CID 11727787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).