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

C8H4NO6- — CID 6994262

IUPAC6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C([O-])c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H5NO6/c10-8(11)4-1-6-7(15-3-14-6)2-5(4)9(12)13/h1-2H,3H2,(H,10,11)/p-1
InChIKeyXQJWBDDLVCMLAB-UHFFFAOYSA-M
MW210.12 g/mol
LogP-0.31
Rot. Bonds2

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

6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 6994262) has the molecular formula C8H4NO6- and a molecular weight of 210.12 g/mol. Its IUPAC name is 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID6994262
Molecular FormulaC8H4NO6-
Molecular Weight210.12 g/mol
Exact Mass210.00
IUPAC Name6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C([O-])c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H5NO6/c10-8(11)4-1-6-7(15-3-14-6)2-5(4)9(12)13/h1-2H,3H2,(H,10,11)/p-1
InChIKeyXQJWBDDLVCMLAB-UHFFFAOYSA-M
XLogP-0.31
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 177352316
(2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one
CID 10801360
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
5-methyl-2,4-dinitrobenzoate
CID 3671899
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
6-diazonio-1,3-benzodioxole-5-carboxylate
CID 10058388
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 39952094

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of 6-nitro-1,3-benzodioxole-5-carboxylate (CID 6994262) is 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 6-nitro-1,3-benzodioxole-5-carboxylate is O=C([O-])c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is XQJWBDDLVCMLAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5NO6/c10-8(11)4-1-6-7(15-3-14-6)2-5(4)9(12)13/h1-2H,3H2,(H,10,11)/p-1.
What are the key properties of 6-nitro-1,3-benzodioxole-5-carboxylate?
6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 210.12 g/mol, XLogP of -0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6994262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).