2-diazonio-6-methoxybenzoate

C8H6N2O3 — CID 134897591

IUPAC2-diazonio-6-methoxybenzoate
SMILESCOc1cccc([N+]#N)c1C(=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-13-6-4-2-3-5(10-9)7(6)8(11)12/h2-4H,1H3
InChIKeyOVTVDJSRLJZYDG-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.54
Rot. Bonds2

About 2-diazonio-6-methoxybenzoate

2-diazonio-6-methoxybenzoate (PubChem CID 134897591) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-diazonio-6-methoxybenzoate.

Molecular Properties

Compound Name2-diazonio-6-methoxybenzoate
PubChem CID134897591
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name2-diazonio-6-methoxybenzoate
SMILESCOc1cccc([N+]#N)c1C(=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-13-6-4-2-3-5(10-9)7(6)8(11)12/h2-4H,1H3
InChIKeyOVTVDJSRLJZYDG-UHFFFAOYSA-N
XLogP0.54
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxybenzenediazonium chloride
CID 10920957
2-methoxybenzoate;hydrochloride
CID 18793456
2,3-dimethoxybenzenediazonium tetratetrafluoroborate
CID 173431119
(2-hydroxy-3-methoxyphenyl) carbamate
CID 68617707
2,6-dimethoxybenzohydrazide
CID 2806104
sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate
CID 45357799
2,6-Dimethoxy-phenol boronic acid
CID 68597712
2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 116811573
acetyl 2,6-dimethoxybenzoate
CID 57154954
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 23667840

Frequently Asked Questions

What is the IUPAC name of 2-diazonio-6-methoxybenzoate?
The IUPAC name of 2-diazonio-6-methoxybenzoate (CID 134897591) is 2-diazonio-6-methoxybenzoate.
What is the SMILES notation for 2-diazonio-6-methoxybenzoate?
The canonical SMILES for 2-diazonio-6-methoxybenzoate is COc1cccc([N+]#N)c1C(=O)[O-].
What is the InChIKey of 2-diazonio-6-methoxybenzoate?
The InChIKey is OVTVDJSRLJZYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-13-6-4-2-3-5(10-9)7(6)8(11)12/h2-4H,1H3.
What are the key properties of 2-diazonio-6-methoxybenzoate?
2-diazonio-6-methoxybenzoate has a molecular weight of 178.15 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazonio-6-methoxybenzoate is sourced from PubChem (CID 134897591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).