2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde

C16H13NO6 — CID 175125033

IUPAC2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESCCOc1ccc(C2Oc3cc(C=O)c([N+](=O)[O-])cc3O2)cc1
InChIInChI=1S/C16H13NO6/c1-2-21-12-5-3-10(4-6-12)16-22-14-7-11(9-18)13(17(19)20)8-15(14)23-16/h3-9,16H,2H2,1H3
InChIKeyRGZQAQFEVPUIPC-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.28
Rot. Bonds5

About 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde

2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 175125033) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
PubChem CID175125033
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESCCOc1ccc(C2Oc3cc(C=O)c([N+](=O)[O-])cc3O2)cc1
InChIInChI=1S/C16H13NO6/c1-2-21-12-5-3-10(4-6-12)16-22-14-7-11(9-18)13(17(19)20)8-15(14)23-16/h3-9,16H,2H2,1H3
InChIKeyRGZQAQFEVPUIPC-UHFFFAOYSA-N
XLogP3.28
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.28
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

2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
CID 175353713
2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
CID 146468911
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione
CID 70512552
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
CID 141434245
5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde
CID 162352490
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042916
5-(2-chloroethoxy)-2-nitrobenzaldehyde
CID 14177143
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde (CID 175125033) is 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde is CCOc1ccc(C2Oc3cc(C=O)c([N+](=O)[O-])cc3O2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is RGZQAQFEVPUIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-2-21-12-5-3-10(4-6-12)16-22-14-7-11(9-18)13(17(19)20)8-15(14)23-16/h3-9,16H,2H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 315.28 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 175125033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).