6-nitro-1,3-benzodioxole-5-carbonyl chloride

C8H4ClNO5 — CID 15563894

IUPAC6-nitro-1,3-benzodioxole-5-carbonyl chloride
SMILESO=C(Cl)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H4ClNO5/c9-8(11)4-1-6-7(15-3-14-6)2-5(4)10(12)13/h1-2H,3H2
InChIKeyZOVGDBZRBILXPG-UHFFFAOYSA-N
MW229.57 g/mol
LogP1.70
Rot. Bonds2

About 6-nitro-1,3-benzodioxole-5-carbonyl chloride

6-nitro-1,3-benzodioxole-5-carbonyl chloride (PubChem CID 15563894) has the molecular formula C8H4ClNO5 and a molecular weight of 229.57 g/mol. Its IUPAC name is 6-nitro-1,3-benzodioxole-5-carbonyl chloride.

Molecular Properties

Compound Name6-nitro-1,3-benzodioxole-5-carbonyl chloride
PubChem CID15563894
Molecular FormulaC8H4ClNO5
Molecular Weight229.57 g/mol
Exact Mass228.98
IUPAC Name6-nitro-1,3-benzodioxole-5-carbonyl chloride
SMILESO=C(Cl)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H4ClNO5/c9-8(11)4-1-6-7(15-3-14-6)2-5(4)10(12)13/h1-2H,3H2
InChIKeyZOVGDBZRBILXPG-UHFFFAOYSA-N
XLogP1.70
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.57
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-carboxylate
CID 6994262
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-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 39952628
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
2,5-dinitrobenzoyl chloride
CID 13033217
4-bromo-5-fluoro-2-nitrobenzoyl chloride
CID 124925511

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,3-benzodioxole-5-carbonyl chloride?
The IUPAC name of 6-nitro-1,3-benzodioxole-5-carbonyl chloride (CID 15563894) is 6-nitro-1,3-benzodioxole-5-carbonyl chloride.
What is the SMILES notation for 6-nitro-1,3-benzodioxole-5-carbonyl chloride?
The canonical SMILES for 6-nitro-1,3-benzodioxole-5-carbonyl chloride is O=C(Cl)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 6-nitro-1,3-benzodioxole-5-carbonyl chloride?
The InChIKey is ZOVGDBZRBILXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO5/c9-8(11)4-1-6-7(15-3-14-6)2-5(4)10(12)13/h1-2H,3H2.
What are the key properties of 6-nitro-1,3-benzodioxole-5-carbonyl chloride?
6-nitro-1,3-benzodioxole-5-carbonyl chloride has a molecular weight of 229.57 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,3-benzodioxole-5-carbonyl chloride is sourced from PubChem (CID 15563894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).