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

C11H11NO6 — CID 141434245

IUPAC2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESCOC(C)C1Oc2cc(C=O)c([N+](=O)[O-])cc2O1
InChIInChI=1S/C11H11NO6/c1-6(16-2)11-17-9-3-7(5-13)8(12(14)15)4-10(9)18-11/h3-6,11H,1-2H3
InChIKeyUMUIHPZMTWUJNT-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.54
Rot. Bonds4

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

2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 141434245) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
PubChem CID141434245
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESCOC(C)C1Oc2cc(C=O)c([N+](=O)[O-])cc2O1
InChIInChI=1S/C11H11NO6/c1-6(16-2)11-17-9-3-7(5-13)8(12(14)15)4-10(9)18-11/h3-6,11H,1-2H3
InChIKeyUMUIHPZMTWUJNT-UHFFFAOYSA-N
XLogP1.54
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.54
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-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde (CID 141434245) is 2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde is COC(C)C1Oc2cc(C=O)c([N+](=O)[O-])cc2O1.
What is the InChIKey of 2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is UMUIHPZMTWUJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-6(16-2)11-17-9-3-7(5-13)8(12(14)15)4-10(9)18-11/h3-6,11H,1-2H3.
What are the key properties of 2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 253.21 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 141434245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).