2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde

C14H9NO6 — CID 28888032

IUPAC2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C14H9NO6/c16-7-9-5-10(15(17)18)1-3-12(9)21-11-2-4-13-14(6-11)20-8-19-13/h1-7H,8H2
InChIKeyVPOUXGWRJXAQMG-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.93
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde

2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde (PubChem CID 28888032) has the molecular formula C14H9NO6 and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde
PubChem CID28888032
Molecular FormulaC14H9NO6
Molecular Weight287.23 g/mol
Exact Mass287.04
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C14H9NO6/c16-7-9-5-10(15(17)18)1-3-12(9)21-11-2-4-13-14(6-11)20-8-19-13/h1-7H,8H2
InChIKeyVPOUXGWRJXAQMG-UHFFFAOYSA-N
XLogP2.93
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine
CID 24561546
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
CID 43364678
2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
CID 62194475
2-(1,3-benzodioxol-5-yloxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4112461
2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136864514
[3-(1,3-benzodioxol-5-yloxy)-2-nitrophenyl]hydrazine
CID 80909958
2-(1,3-benzodioxol-5-yloxy)-3-fluorobenzaldehyde
CID 114067205
2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbaldehyde
CID 114055648
2-(2-bromophenoxy)-5-nitrobenzaldehyde
CID 28888057
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde
CID 86611552

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde (CID 28888032) is 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde?
The InChIKey is VPOUXGWRJXAQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO6/c16-7-9-5-10(15(17)18)1-3-12(9)21-11-2-4-13-14(6-11)20-8-19-13/h1-7H,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde?
2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde has a molecular weight of 287.23 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde is sourced from PubChem (CID 28888032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).