4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene

C10H9BrFNO2 — CID 76912988

IUPAC4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene
SMILESCCC(=Cc1ccc(Br)cc1F)[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO2/c1-2-9(13(14)15)5-7-3-4-8(11)6-10(7)12/h3-6H,2H2,1H3
InChIKeyNDOOTDCMXCIZEO-UHFFFAOYSA-N
MW274.09 g/mol
LogP3.62
Rot. Bonds3

About 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene

4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene (PubChem CID 76912988) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene
PubChem CID76912988
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Name4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene
SMILESCCC(=Cc1ccc(Br)cc1F)[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO2/c1-2-9(13(14)15)5-7-3-4-8(11)6-10(7)12/h3-6H,2H2,1H3
InChIKeyNDOOTDCMXCIZEO-UHFFFAOYSA-N
XLogP3.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 53.62
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'}

Analyze 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169
4-fluoro-2-[(E)-2-nitrobut-1-enyl]phenol
CID 169099113
2-[(4-bromo-2-fluorophenyl)methylidene]-3-methylbutan-1-ol
CID 79334653
4-bromo-1-(3-bromo-2-methylprop-1-enyl)-2-fluorobenzene
CID 79321674
4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
2-fluoro-4-[(Z)-2-nitrobut-1-enyl]phenol
CID 107693509
4-bromo-1-[(Z)-but-1-enyl]-2-fluorobenzene
CID 58961640
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
(E)-4-(4-bromo-2-fluorophenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093212
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
CID 114385835
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 114385842

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene (CID 76912988) is 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene is CCC(=Cc1ccc(Br)cc1F)[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene?
The InChIKey is NDOOTDCMXCIZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO2/c1-2-9(13(14)15)5-7-3-4-8(11)6-10(7)12/h3-6H,2H2,1H3.
What are the key properties of 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene?
4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene has a molecular weight of 274.09 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene is sourced from PubChem (CID 76912988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).