1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene

C10H9BrFNO2 — CID 170497851

IUPAC1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1C=CCCBr
InChIInChI=1S/C10H9BrFNO2/c11-6-2-1-3-8-4-5-9(12)7-10(8)13(14)15/h1,3-5,7H,2,6H2
InChIKeyAOEYNKRBSQNYIF-UHFFFAOYSA-N
MW274.09 g/mol
LogP3.53
Rot. Bonds4

About 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene

1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene (PubChem CID 170497851) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
PubChem CID170497851
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Name1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1C=CCCBr
InChIInChI=1S/C10H9BrFNO2/c11-6-2-1-3-8-4-5-9(12)7-10(8)13(14)15/h1,3-5,7H,2,6H2
InChIKeyAOEYNKRBSQNYIF-UHFFFAOYSA-N
XLogP3.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene 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

2-(4-bromobut-1-enyl)-5-fluoroaniline
CID 170497144
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
CID 170498041
4-(4-bromobut-1-enyl)-2-fluoro-6-nitrophenol
CID 170498109
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477477
1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
CID 170498122
5-(4-bromobut-1-enyl)-2-nitrophenol
CID 170497905
benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472031
1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene
CID 169476352
3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine
CID 170497910
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene?
The IUPAC name of 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene (CID 170497851) is 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene?
The canonical SMILES for 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene is O=[N+]([O-])c1cc(F)ccc1C=CCCBr.
What is the InChIKey of 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene?
The InChIKey is AOEYNKRBSQNYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO2/c11-6-2-1-3-8-4-5-9(12)7-10(8)13(14)15/h1,3-5,7H,2,6H2.
What are the key properties of 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene?
1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene has a molecular weight of 274.09 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene is sourced from PubChem (CID 170497851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).