1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene

C8H5BrFNO2 — CID 131234600

IUPAC1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1cc(F)cc(Br)c1
InChIInChI=1S/C8H5BrFNO2/c9-7-3-6(1-2-11(12)13)4-8(10)5-7/h1-5H/b2-1+
InChIKeyMWMDKRSSRXIPKP-OWOJBTEDSA-N
MW246.04 g/mol
LogP2.84
Rot. Bonds2

About 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene

1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene (PubChem CID 131234600) has the molecular formula C8H5BrFNO2 and a molecular weight of 246.04 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene
PubChem CID131234600
Molecular FormulaC8H5BrFNO2
Molecular Weight246.04 g/mol
Exact Mass244.95
IUPAC Name1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1cc(F)cc(Br)c1
InChIInChI=1S/C8H5BrFNO2/c9-7-3-6(1-2-11(12)13)4-8(10)5-7/h1-5H/b2-1+
InChIKeyMWMDKRSSRXIPKP-OWOJBTEDSA-N
XLogP2.84
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 ≤ 52.84
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

1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol
CID 54776266
1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene
CID 89106742
1,2,5-trifluoro-3-(2-nitroethenyl)benzene
CID 123746905
1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene
CID 79015854
2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene
CID 66807417
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene
CID 126375934
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
(3-bromo-5-fluorophenyl)methanimine
CID 146652124
1-(2-nitroethenyl)-4-[4-(2-nitroethenyl)phenyl]sulfonylbenzene
CID 87998421

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene (CID 131234600) is 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene is O=[N+]([O-])/C=C/c1cc(F)cc(Br)c1.
What is the InChIKey of 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene?
The InChIKey is MWMDKRSSRXIPKP-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H5BrFNO2/c9-7-3-6(1-2-11(12)13)4-8(10)5-7/h1-5H/b2-1+.
What are the key properties of 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene?
1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene has a molecular weight of 246.04 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 131234600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).