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

C16H13NO6 — CID 175353713

IUPAC2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESCCOc1cccc(C2Oc3cc(C=O)c([N+](=O)[O-])cc3O2)c1
InChIInChI=1S/C16H13NO6/c1-2-21-12-5-3-4-10(6-12)16-22-14-7-11(9-18)13(17(19)20)8-15(14)23-16/h3-9,16H,2H2,1H3
InChIKeyXEZGDOULQDYQRL-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.28
Rot. Bonds5

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

2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 175353713) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
PubChem CID175353713
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESCCOc1cccc(C2Oc3cc(C=O)c([N+](=O)[O-])cc3O2)c1
InChIInChI=1S/C16H13NO6/c1-2-21-12-5-3-4-10(6-12)16-22-14-7-11(9-18)13(17(19)20)8-15(14)23-16/h3-9,16H,2H2,1H3
InChIKeyXEZGDOULQDYQRL-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde (CID 175353713) is 2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde is CCOc1cccc(C2Oc3cc(C=O)c([N+](=O)[O-])cc3O2)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is XEZGDOULQDYQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-2-21-12-5-3-4-10(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-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
2-(3-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-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 175353713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).