[1,3-benzodioxol-5-yl(nitro)methyl] formate

C9H7NO6 — CID 54078447

IUPAC[1,3-benzodioxol-5-yl(nitro)methyl] formate
SMILESO=COC(c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C9H7NO6/c11-4-14-9(10(12)13)6-1-2-7-8(3-6)16-5-15-7/h1-4,9H,5H2
InChIKeyFOGHTKSFLXINHV-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.86
Rot. Bonds4

About [1,3-benzodioxol-5-yl(nitro)methyl] formate

[1,3-benzodioxol-5-yl(nitro)methyl] formate (PubChem CID 54078447) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is [1,3-benzodioxol-5-yl(nitro)methyl] formate.

Molecular Properties

Compound Name[1,3-benzodioxol-5-yl(nitro)methyl] formate
PubChem CID54078447
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name[1,3-benzodioxol-5-yl(nitro)methyl] formate
SMILESO=COC(c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C9H7NO6/c11-4-14-9(10(12)13)6-1-2-7-8(3-6)16-5-15-7/h1-4,9H,5H2
InChIKeyFOGHTKSFLXINHV-UHFFFAOYSA-N
XLogP0.86
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate
CID 18995604
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581
5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole
CID 71762478
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007
5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole
CID 21484382
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 155127183
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725

Frequently Asked Questions

What is the IUPAC name of [1,3-benzodioxol-5-yl(nitro)methyl] formate?
The IUPAC name of [1,3-benzodioxol-5-yl(nitro)methyl] formate (CID 54078447) is [1,3-benzodioxol-5-yl(nitro)methyl] formate.
What is the SMILES notation for [1,3-benzodioxol-5-yl(nitro)methyl] formate?
The canonical SMILES for [1,3-benzodioxol-5-yl(nitro)methyl] formate is O=COC(c1ccc2c(c1)OCO2)[N+](=O)[O-].
What is the InChIKey of [1,3-benzodioxol-5-yl(nitro)methyl] formate?
The InChIKey is FOGHTKSFLXINHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c11-4-14-9(10(12)13)6-1-2-7-8(3-6)16-5-15-7/h1-4,9H,5H2.
What are the key properties of [1,3-benzodioxol-5-yl(nitro)methyl] formate?
[1,3-benzodioxol-5-yl(nitro)methyl] formate has a molecular weight of 225.16 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-benzodioxol-5-yl(nitro)methyl] formate is sourced from PubChem (CID 54078447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).