methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate

C12H15N3O3 — CID 90674885

IUPACmethyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate
SMILESCOC(=O)C(C)n1n[n+]([O-])c2cc(C)c(C)cc21
InChIInChI=1S/C12H15N3O3/c1-7-5-10-11(6-8(7)2)15(17)13-14(10)9(3)12(16)18-4/h5-6,9H,1-4H3
InChIKeyAXPDXOWLQWLZRC-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.02
Rot. Bonds2

About methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate

methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate (PubChem CID 90674885) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate
PubChem CID90674885
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate
SMILESCOC(=O)C(C)n1n[n+]([O-])c2cc(C)c(C)cc21
InChIInChI=1S/C12H15N3O3/c1-7-5-10-11(6-8(7)2)15(17)13-14(10)9(3)12(16)18-4/h5-6,9H,1-4H3
InChIKeyAXPDXOWLQWLZRC-UHFFFAOYSA-N
XLogP1.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate?
The IUPAC name of methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate (CID 90674885) is methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate.
What is the SMILES notation for methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate?
The canonical SMILES for methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate is COC(=O)C(C)n1n[n+]([O-])c2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate?
The InChIKey is AXPDXOWLQWLZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-5-10-11(6-8(7)2)15(17)13-14(10)9(3)12(16)18-4/h5-6,9H,1-4H3.
What are the key properties of methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate?
methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate has a molecular weight of 249.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate is sourced from PubChem (CID 90674885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).