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

C10H9NO7 — CID 162639433

IUPAC[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
SMILESCOC(=O)OC(c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C10H9NO7/c1-15-10(12)18-9(11(13)14)6-2-3-7-8(4-6)17-5-16-7/h2-4,9H,5H2,1H3
InChIKeyOGXANPDGSYOKPX-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.47
Rot. Bonds3

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

[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate (PubChem CID 162639433) has the molecular formula C10H9NO7 and a molecular weight of 255.18 g/mol. Its IUPAC name is [1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate.

Molecular Properties

Compound Name[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
PubChem CID162639433
Molecular FormulaC10H9NO7
Molecular Weight255.18 g/mol
Exact Mass255.04
IUPAC Name[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
SMILESCOC(=O)OC(c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C10H9NO7/c1-15-10(12)18-9(11(13)14)6-2-3-7-8(4-6)17-5-16-7/h2-4,9H,5H2,1H3
InChIKeyOGXANPDGSYOKPX-UHFFFAOYSA-N
XLogP1.47
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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] formate
CID 54078447
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
CID 62541216
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
CID 18735548
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593

Frequently Asked Questions

What is the IUPAC name of [1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate?
The IUPAC name of [1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate (CID 162639433) is [1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate.
What is the SMILES notation for [1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate?
The canonical SMILES for [1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate is COC(=O)OC(c1ccc2c(c1)OCO2)[N+](=O)[O-].
What is the InChIKey of [1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate?
The InChIKey is OGXANPDGSYOKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7/c1-15-10(12)18-9(11(13)14)6-2-3-7-8(4-6)17-5-16-7/h2-4,9H,5H2,1H3.
What are the key properties of [1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate?
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate has a molecular weight of 255.18 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate is sourced from PubChem (CID 162639433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).