1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene

C8H5BrFNO2 — CID 122219416

IUPAC1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene
SMILESO=[N+]([O-])/C(Br)=C/c1ccc(F)cc1
InChIInChI=1S/C8H5BrFNO2/c9-8(11(12)13)5-6-1-3-7(10)4-2-6/h1-5H/b8-5+
InChIKeyFGNGFUMBDFSICF-VMPITWQZSA-N
MW246.04 g/mol
LogP2.80
Rot. Bonds2

About 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene

1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene (PubChem CID 122219416) has the molecular formula C8H5BrFNO2 and a molecular weight of 246.04 g/mol. Its IUPAC name is 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene
PubChem CID122219416
Molecular FormulaC8H5BrFNO2
Molecular Weight246.04 g/mol
Exact Mass244.95
IUPAC Name1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene
SMILESO=[N+]([O-])/C(Br)=C/c1ccc(F)cc1
InChIInChI=1S/C8H5BrFNO2/c9-8(11(12)13)5-6-1-3-7(10)4-2-6/h1-5H/b8-5+
InChIKeyFGNGFUMBDFSICF-VMPITWQZSA-N
XLogP2.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.04
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Beta-Nitrostyrene
CID 7626
beta-nitrostyrene, (E)-
CID 5284459
1-Phenyl-2-nitropropene
CID 1549520
beta-Bromo-beta-nitrostyrene
CID 23555
1-Fluoro-4-((1E)-2-nitroethenyl)benzene
CID 5381680
1-fluoro-3-[(E)-2-nitroethenyl]benzene
CID 5702506
1-[(1E)-2-nitroethenyl]-4-(trifluoromethyl)benzene
CID 688232
[(Z)-2-nitroethenyl]benzene
CID 5462567
Benzene, 1-fluoro-4-(2-nitropropenyl)-
CID 5371949
o-Fluoro-beta-nitrostyrene
CID 5383481
Bromonitrostyrene, (Z)-
CID 6508331
(z)-(2-Chloro-2-nitroethenyl) benzene
CID 10877784

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene?
The IUPAC name of 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene (CID 122219416) is 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene?
The canonical SMILES for 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene is O=[N+]([O-])/C(Br)=C/c1ccc(F)cc1.
What is the InChIKey of 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene?
The InChIKey is FGNGFUMBDFSICF-VMPITWQZSA-N. The full InChI is InChI=1S/C8H5BrFNO2/c9-8(11(12)13)5-6-1-3-7(10)4-2-6/h1-5H/b8-5+.
What are the key properties of 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene?
1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene has a molecular weight of 246.04 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene is sourced from PubChem (CID 122219416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).