5-(3-nitrophenyl)-1,3-benzodioxole

C13H9NO4 — CID 71197366

IUPAC5-(3-nitrophenyl)-1,3-benzodioxole
SMILESO=[N+]([O-])c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H9NO4/c15-14(16)11-3-1-2-9(6-11)10-4-5-12-13(7-10)18-8-17-12/h1-7H,8H2
InChIKeyQSRBTAKPKQLALD-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.99
Rot. Bonds2

About 5-(3-nitrophenyl)-1,3-benzodioxole

5-(3-nitrophenyl)-1,3-benzodioxole (PubChem CID 71197366) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(3-nitrophenyl)-1,3-benzodioxole
PubChem CID71197366
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name5-(3-nitrophenyl)-1,3-benzodioxole
SMILESO=[N+]([O-])c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H9NO4/c15-14(16)11-3-1-2-9(6-11)10-4-5-12-13(7-10)18-8-17-12/h1-7H,8H2
InChIKeyQSRBTAKPKQLALD-UHFFFAOYSA-N
XLogP2.99
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5254075
6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663929
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83290008
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
CID 6079372
N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665617
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
CID 4087773

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-1,3-benzodioxole?
The IUPAC name of 5-(3-nitrophenyl)-1,3-benzodioxole (CID 71197366) is 5-(3-nitrophenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(3-nitrophenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(3-nitrophenyl)-1,3-benzodioxole is O=[N+]([O-])c1cccc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(3-nitrophenyl)-1,3-benzodioxole?
The InChIKey is QSRBTAKPKQLALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-14(16)11-3-1-2-9(6-11)10-4-5-12-13(7-10)18-8-17-12/h1-7H,8H2.
What are the key properties of 5-(3-nitrophenyl)-1,3-benzodioxole?
5-(3-nitrophenyl)-1,3-benzodioxole has a molecular weight of 243.22 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-1,3-benzodioxole is sourced from PubChem (CID 71197366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).