1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene

C8H5F2NO2 — CID 11788684

IUPAC1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(/C(F)=C\F)c1
InChIInChI=1S/C8H5F2NO2/c9-5-8(10)6-2-1-3-7(4-6)11(12)13/h1-5H/b8-5+
InChIKeyIOMUXKKGHPZRMU-VMPITWQZSA-N
MW185.13 g/mol
LogP2.83
Rot. Bonds2

About 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene

1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene (PubChem CID 11788684) has the molecular formula C8H5F2NO2 and a molecular weight of 185.13 g/mol. Its IUPAC name is 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
PubChem CID11788684
Molecular FormulaC8H5F2NO2
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(/C(F)=C\F)c1
InChIInChI=1S/C8H5F2NO2/c9-5-8(10)6-2-1-3-7(4-6)11(12)13/h1-5H/b8-5+
InChIKeyIOMUXKKGHPZRMU-VMPITWQZSA-N
XLogP2.83
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-chloro-2-[(E)-2-fluoro-2-(3-nitrophenyl)ethenyl]benzene
CID 11529210
1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene
CID 14067321
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
N-hydroxy-1-(3-nitrophenyl)methanimine oxide
CID 12527293
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
formyl 3-nitrobenzoate
CID 151361935
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
CID 5347929
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene?
The IUPAC name of 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene (CID 11788684) is 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene?
The canonical SMILES for 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(/C(F)=C\F)c1.
What is the InChIKey of 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene?
The InChIKey is IOMUXKKGHPZRMU-VMPITWQZSA-N. The full InChI is InChI=1S/C8H5F2NO2/c9-5-8(10)6-2-1-3-7(4-6)11(12)13/h1-5H/b8-5+.
What are the key properties of 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene?
1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene has a molecular weight of 185.13 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene is sourced from PubChem (CID 11788684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).