6-diazonio-1,3-benzodioxole-5-carboxylate

C8H4N2O4 — CID 10058388

IUPAC6-diazonio-1,3-benzodioxole-5-carboxylate
SMILESN#[N+]c1cc2c(cc1C(=O)[O-])OCO2
InChIInChI=1S/C8H4N2O4/c9-10-5-2-7-6(13-3-14-7)1-4(5)8(11)12/h1-2H,3H2
InChIKeyGMHBNAXOZUIIOY-UHFFFAOYSA-N
MW192.13 g/mol
LogP0.26
Rot. Bonds1

About 6-diazonio-1,3-benzodioxole-5-carboxylate

6-diazonio-1,3-benzodioxole-5-carboxylate (PubChem CID 10058388) has the molecular formula C8H4N2O4 and a molecular weight of 192.13 g/mol. Its IUPAC name is 6-diazonio-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name6-diazonio-1,3-benzodioxole-5-carboxylate
PubChem CID10058388
Molecular FormulaC8H4N2O4
Molecular Weight192.13 g/mol
Exact Mass192.02
IUPAC Name6-diazonio-1,3-benzodioxole-5-carboxylate
SMILESN#[N+]c1cc2c(cc1C(=O)[O-])OCO2
InChIInChI=1S/C8H4N2O4/c9-10-5-2-7-6(13-3-14-7)1-4(5)8(11)12/h1-2H,3H2
InChIKeyGMHBNAXOZUIIOY-UHFFFAOYSA-N
XLogP0.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
2-diazonio-5-(dimethylamino)benzoate
CID 172813692
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
1,3-benzodioxole-4-carboxylate
CID 6946476
6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate
CID 8005660
6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid
CID 18071334
1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
CID 139571740
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
2-(1,3-benzodioxol-5-yl)benzenediazonium
CID 134879950
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157

Frequently Asked Questions

What is the IUPAC name of 6-diazonio-1,3-benzodioxole-5-carboxylate?
The IUPAC name of 6-diazonio-1,3-benzodioxole-5-carboxylate (CID 10058388) is 6-diazonio-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 6-diazonio-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 6-diazonio-1,3-benzodioxole-5-carboxylate is N#[N+]c1cc2c(cc1C(=O)[O-])OCO2.
What is the InChIKey of 6-diazonio-1,3-benzodioxole-5-carboxylate?
The InChIKey is GMHBNAXOZUIIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4/c9-10-5-2-7-6(13-3-14-7)1-4(5)8(11)12/h1-2H,3H2.
What are the key properties of 6-diazonio-1,3-benzodioxole-5-carboxylate?
6-diazonio-1,3-benzodioxole-5-carboxylate has a molecular weight of 192.13 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazonio-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 10058388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).