5-[(E)-2-nitroethenyl]-1,3-benzodioxole

C9H7NO4 — CID 672296

IUPAC5-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESO=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-3+
InChIKeyKFLWBZPSJQPRDD-ONEGZZNKSA-N
MW193.16 g/mol
LogP1.66
Rot. Bonds2

About 5-[(E)-2-nitroethenyl]-1,3-benzodioxole

5-[(E)-2-nitroethenyl]-1,3-benzodioxole (PubChem CID 672296) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 5-[(E)-2-nitroethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-2-nitroethenyl]-1,3-benzodioxole
PubChem CID672296
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name5-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESO=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-3+
InChIKeyKFLWBZPSJQPRDD-ONEGZZNKSA-N
XLogP1.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.66
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

Isosafrole
CID 637796
5-(2-Nitro-propenyl)-benzo(1,3)dioxole
CID 5375839
1,3-Benzodioxole-5-carboxaldehyde, oxime
CID 6861467
2-Methoxy-4-((E)-2-nitrovinyl)phenol
CID 638439
Benzo-1,3-dioxole-5-carbonitrile
CID 78136
1,3-Benzodioxole, 5-methyl-
CID 81564
2-(1,3-Benzodioxol-5-ylmethylene)propanedinitrile
CID 18091
alpha-Isosafrole
CID 1549044
1-(3,4-Dimethoxyphenyl)-2-nitropropene
CID 636709
1,2-Dimethoxy-4-(2-nitrovinyl)benzene
CID 709688
1,3-Benzodioxole, 5-ethenyl-
CID 138986
5-(2-Nitro-1-propenyl)-1,3-benzodioxole
CID 226317

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-2-nitroethenyl]-1,3-benzodioxole (CID 672296) is 5-[(E)-2-nitroethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-2-nitroethenyl]-1,3-benzodioxole is O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The InChIKey is KFLWBZPSJQPRDD-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-3+.
What are the key properties of 5-[(E)-2-nitroethenyl]-1,3-benzodioxole?
5-[(E)-2-nitroethenyl]-1,3-benzodioxole has a molecular weight of 193.16 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-nitroethenyl]-1,3-benzodioxole is sourced from PubChem (CID 672296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).