5-(4-nitrophenyl)-1,3-benzodioxole

C13H9NO4 — CID 134946221

IUPAC5-(4-nitrophenyl)-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C13H9NO4/c15-14(16)11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-8-17-12/h1-7H,8H2
InChIKeyJOOABHBYPROPMW-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.99
Rot. Bonds2

About 5-(4-nitrophenyl)-1,3-benzodioxole

5-(4-nitrophenyl)-1,3-benzodioxole (PubChem CID 134946221) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1,3-benzodioxole
PubChem CID134946221
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name5-(4-nitrophenyl)-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C13H9NO4/c15-14(16)11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-8-17-12/h1-7H,8H2
InChIKeyJOOABHBYPROPMW-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'}

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Related Compounds

3-(1,3-Benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 5383850
N-[4-(1,3-benzodioxol-5-yl)phenyl]sulfamide
CID 11737887
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-nitrobenzyl)piperazine
CID 1126293
N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]sulfamide
CID 11348021
1,2-dimethoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 12266574
1-(1,3-Benzodioxol-5-yl)-2-(2-nitrophenyl)ethanone
CID 271364
5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole
CID 14938090
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 145956536
1,2-Dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene
CID 19936364
(E)-4-(2-(Benzo[d][1,3]dioxol-5-yl)vinyl)benzenamine
CID 49799654
4-Methoxy-4'-nitrobiphenyl
CID 11128079
(2E)-3-(2H-1,3-Benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 5382771

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-1,3-benzodioxole?
The IUPAC name of 5-(4-nitrophenyl)-1,3-benzodioxole (CID 134946221) is 5-(4-nitrophenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(4-nitrophenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(4-nitrophenyl)-1,3-benzodioxole is O=[N+]([O-])c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-1,3-benzodioxole?
The InChIKey is JOOABHBYPROPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-14(16)11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-8-17-12/h1-7H,8H2.
What are the key properties of 5-(4-nitrophenyl)-1,3-benzodioxole?
5-(4-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-(4-nitrophenyl)-1,3-benzodioxole is sourced from PubChem (CID 134946221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).