methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate

C14H11N3O3 — CID 155930468

IUPACmethyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1nc2ccccc2[n+]1[O-]
InChIInChI=1S/C14H11N3O3/c1-20-14(18)10-6-2-4-8-12(10)16-15-11-7-3-5-9-13(11)17(16)19/h2-9H,1H3
InChIKeyXWWNIPQDKBBGHH-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate

methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate (PubChem CID 155930468) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate
PubChem CID155930468
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Namemethyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1nc2ccccc2[n+]1[O-]
InChIInChI=1S/C14H11N3O3/c1-20-14(18)10-6-2-4-8-12(10)16-15-11-7-3-5-9-13(11)17(16)19/h2-9H,1H3
InChIKeyXWWNIPQDKBBGHH-UHFFFAOYSA-N
XLogP1.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.45
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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Related Compounds

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methyl 2-(azetidin-1-yl)benzoate
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methyl 2-(4-nitrotriazol-2-yl)benzoate
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methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
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methyl 2-(4-aminopyrazol-1-yl)benzoate
CID 131512401
1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid
CID 84818283
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 4-amino-1-(2-carbamoylphenyl)pyrazole-3-carboxylate
CID 107346310
dimethyl benzene-1,2-dicarboxylate;tetrazol-1-amine
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methyl 2-hydroxybenzoate;urea
CID 174888687

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate?
The IUPAC name of methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate (CID 155930468) is methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate.
What is the SMILES notation for methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate?
The canonical SMILES for methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate is COC(=O)c1ccccc1-n1nc2ccccc2[n+]1[O-].
What is the InChIKey of methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate?
The InChIKey is XWWNIPQDKBBGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-20-14(18)10-6-2-4-8-12(10)16-15-11-7-3-5-9-13(11)17(16)19/h2-9H,1H3.
What are the key properties of methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate?
methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate has a molecular weight of 269.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-oxidobenzotriazol-1-ium-2-yl)benzoate is sourced from PubChem (CID 155930468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).