2-(6-nitroso-1,3-benzodioxol-5-yl)propanal

C10H9NO4 — CID 89173580

IUPAC2-(6-nitroso-1,3-benzodioxol-5-yl)propanal
SMILESCC(C=O)c1cc2c(cc1N=O)OCO2
InChIInChI=1S/C10H9NO4/c1-6(4-12)7-2-9-10(15-5-14-9)3-8(7)11-13/h2-4,6H,5H2,1H3
InChIKeyVXDFNQSKVCZVLW-UHFFFAOYSA-N
MW207.18 g/mol
LogP2.12
Rot. Bonds3

About 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal

2-(6-nitroso-1,3-benzodioxol-5-yl)propanal (PubChem CID 89173580) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal.

Molecular Properties

Compound Name2-(6-nitroso-1,3-benzodioxol-5-yl)propanal
PubChem CID89173580
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name2-(6-nitroso-1,3-benzodioxol-5-yl)propanal
SMILESCC(C=O)c1cc2c(cc1N=O)OCO2
InChIInChI=1S/C10H9NO4/c1-6(4-12)7-2-9-10(15-5-14-9)3-8(7)11-13/h2-4,6H,5H2,1H3
InChIKeyVXDFNQSKVCZVLW-UHFFFAOYSA-N
XLogP2.12
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal?
The IUPAC name of 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal (CID 89173580) is 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal.
What is the SMILES notation for 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal?
The canonical SMILES for 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal is CC(C=O)c1cc2c(cc1N=O)OCO2.
What is the InChIKey of 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal?
The InChIKey is VXDFNQSKVCZVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-6(4-12)7-2-9-10(15-5-14-9)3-8(7)11-13/h2-4,6H,5H2,1H3.
What are the key properties of 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal?
2-(6-nitroso-1,3-benzodioxol-5-yl)propanal has a molecular weight of 207.18 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitroso-1,3-benzodioxol-5-yl)propanal is sourced from PubChem (CID 89173580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).