2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate

C11H13N3O3 — CID 707673

IUPAC2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate
SMILESCC(C)COC(=O)n1n[n+]([O-])c2ccccc21
InChIInChI=1S/C11H13N3O3/c1-8(2)7-17-11(15)13-9-5-3-4-6-10(9)14(16)12-13/h3-6,8H,7H2,1-2H3
InChIKeyIZMPSQXIDZBHNX-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.31
Rot. Bonds2

About 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate

2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate (PubChem CID 707673) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate
PubChem CID707673
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate
SMILESCC(C)COC(=O)n1n[n+]([O-])c2ccccc21
InChIInChI=1S/C11H13N3O3/c1-8(2)7-17-11(15)13-9-5-3-4-6-10(9)14(16)12-13/h3-6,8H,7H2,1-2H3
InChIKeyIZMPSQXIDZBHNX-UHFFFAOYSA-N
XLogP1.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.31
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 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate?
The IUPAC name of 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate (CID 707673) is 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate?
The canonical SMILES for 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate is CC(C)COC(=O)n1n[n+]([O-])c2ccccc21.
What is the InChIKey of 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate?
The InChIKey is IZMPSQXIDZBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-8(2)7-17-11(15)13-9-5-3-4-6-10(9)14(16)12-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate?
2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-oxidobenzotriazol-3-ium-1-carboxylate is sourced from PubChem (CID 707673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).