6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde

C14H9NO5 — CID 86153224

IUPAC6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1-c1ccccc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H9NO5/c16-7-9-5-13-14(20-8-19-13)6-11(9)10-3-1-2-4-12(10)15(17)18/h1-7H,8H2
InChIKeyBJWAFJVRXLZOCR-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.80
Rot. Bonds3

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

6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 86153224) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde
PubChem CID86153224
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Name6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1-c1ccccc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H9NO5/c16-7-9-5-13-14(20-8-19-13)6-11(9)10-3-1-2-4-12(10)15(17)18/h1-7H,8H2
InChIKeyBJWAFJVRXLZOCR-UHFFFAOYSA-N
XLogP2.80
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 6-(2-nitrophenyl)-1,3-benzodioxole-5-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

6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
CID 158841753
sodium 2-nitrobenzaldehyde
CID 23669302
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
2-(2-nitrophenyl)furan-3-carbaldehyde
CID 14690260
(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one
CID 35748607
ethane;2-nitrobenzaldehyde
CID 91029364
6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde
CID 142966260
2-(5-chloro-2-nitrophenyl)benzaldehyde
CID 3014581
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
2-formyl-6-nitrophenolate
CID 4158950
5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1348305

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde (CID 86153224) is 6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1-c1ccccc1[N+](=O)[O-])OCO2.
What is the InChIKey of 6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is BJWAFJVRXLZOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5/c16-7-9-5-13-14(20-8-19-13)6-11(9)10-3-1-2-4-12(10)15(17)18/h1-7H,8H2.
What are the key properties of 6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde?
6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 271.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 86153224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).