5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde

C15H11NO4 — CID 90821592

IUPAC5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2CN=O)ccc2c1OCO2
InChIInChI=1S/C15H11NO4/c17-8-13-12(5-6-14-15(13)20-9-19-14)11-4-2-1-3-10(11)7-16-18/h1-6,8H,7,9H2
InChIKeyLWJYZEIJEXZFIW-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.16
Rot. Bonds4

About 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde

5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde (PubChem CID 90821592) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde
PubChem CID90821592
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2CN=O)ccc2c1OCO2
InChIInChI=1S/C15H11NO4/c17-8-13-12(5-6-14-15(13)20-9-19-14)11-4-2-1-3-10(11)7-16-18/h1-6,8H,7,9H2
InChIKeyLWJYZEIJEXZFIW-UHFFFAOYSA-N
XLogP3.16
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde
CID 162952044
5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
CID 91808152
methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate
CID 172794525
2-(1,3-benzodioxol-4-yl)acetaldehyde
CID 23424128
N-(4-formyl-1,3-benzodioxol-5-yl)benzamide
CID 175888729
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
N-(1,3-benzodioxol-4-ylmethyl)-N-methylsulfamoyl fluoride
CID 154879529
5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxole-4-carbaldehyde
CID 167725112
7-[(2-fluorophenyl)methyl]furo[3,2-g][1,3]benzodioxol-6-one
CID 71504953
benzo[g][1,3]benzodioxole-5-carbaldehyde
CID 12524007
N-(1,3-benzodioxol-4-ylmethyl)ethanesulfonamide
CID 47372906

Frequently Asked Questions

What is the IUPAC name of 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde (CID 90821592) is 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde is O=Cc1c(-c2ccccc2CN=O)ccc2c1OCO2.
What is the InChIKey of 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is LWJYZEIJEXZFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c17-8-13-12(5-6-14-15(13)20-9-19-14)11-4-2-1-3-10(11)7-16-18/h1-6,8H,7,9H2.
What are the key properties of 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde?
5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 269.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 90821592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).