5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole

C9H7Cl2NO5 — CID 68613175

IUPAC5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1cc2c(cc1COC(Cl)Cl)OCO2
InChIInChI=1S/C9H7Cl2NO5/c10-9(11)15-3-5-1-7-8(17-4-16-7)2-6(5)12(13)14/h1-2,9H,3-4H2
InChIKeyPAOGNZMWXBJRFG-UHFFFAOYSA-N
MW280.06 g/mol
LogP2.60
Rot. Bonds4

About 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole

5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole (PubChem CID 68613175) has the molecular formula C9H7Cl2NO5 and a molecular weight of 280.06 g/mol. Its IUPAC name is 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole
PubChem CID68613175
Molecular FormulaC9H7Cl2NO5
Molecular Weight280.06 g/mol
Exact Mass278.97
IUPAC Name5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1cc2c(cc1COC(Cl)Cl)OCO2
InChIInChI=1S/C9H7Cl2NO5/c10-9(11)15-3-5-1-7-8(17-4-16-7)2-6(5)12(13)14/h1-2,9H,3-4H2
InChIKeyPAOGNZMWXBJRFG-UHFFFAOYSA-N
XLogP2.60
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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

methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
CID 25170272
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
CID 7439806
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210

Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole?
The IUPAC name of 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole (CID 68613175) is 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole.
What is the SMILES notation for 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole?
The canonical SMILES for 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole is O=[N+]([O-])c1cc2c(cc1COC(Cl)Cl)OCO2.
What is the InChIKey of 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole?
The InChIKey is PAOGNZMWXBJRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO5/c10-9(11)15-3-5-1-7-8(17-4-16-7)2-6(5)12(13)14/h1-2,9H,3-4H2.
What are the key properties of 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole?
5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole has a molecular weight of 280.06 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole is sourced from PubChem (CID 68613175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).