2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial

C11H7NO5 — CID 89187413

IUPAC2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial
SMILESO=CC(C=O)=Cc1cc2c(cc1N=O)OCO2
InChIInChI=1S/C11H7NO5/c13-4-7(5-14)1-8-2-10-11(17-6-16-10)3-9(8)12-15/h1-5H,6H2
InChIKeyBXWIHLWJHQZZAO-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.59
Rot. Bonds4

About 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial

2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial (PubChem CID 89187413) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial.

Molecular Properties

Compound Name2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial
PubChem CID89187413
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Name2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial
SMILESO=CC(C=O)=Cc1cc2c(cc1N=O)OCO2
InChIInChI=1S/C11H7NO5/c13-4-7(5-14)1-8-2-10-11(17-6-16-10)3-9(8)12-15/h1-5H,6H2
InChIKeyBXWIHLWJHQZZAO-UHFFFAOYSA-N
XLogP1.59
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial?
The IUPAC name of 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial (CID 89187413) is 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial.
What is the SMILES notation for 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial?
The canonical SMILES for 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial is O=CC(C=O)=Cc1cc2c(cc1N=O)OCO2.
What is the InChIKey of 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial?
The InChIKey is BXWIHLWJHQZZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5/c13-4-7(5-14)1-8-2-10-11(17-6-16-10)3-9(8)12-15/h1-5H,6H2.
What are the key properties of 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial?
2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial has a molecular weight of 233.18 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial is sourced from PubChem (CID 89187413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).