1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene

C9H7BrFNO2 — CID 134862975

IUPAC1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene
SMILESCC(=C(F)[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C9H7BrFNO2/c1-6(9(11)12(13)14)7-2-4-8(10)5-3-7/h2-5H,1H3
InChIKeyQXYAQKQREWSDBR-UHFFFAOYSA-N
MW260.06 g/mol
LogP3.38
Rot. Bonds2

About 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene

1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene (PubChem CID 134862975) has the molecular formula C9H7BrFNO2 and a molecular weight of 260.06 g/mol. Its IUPAC name is 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene
PubChem CID134862975
Molecular FormulaC9H7BrFNO2
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene
SMILESCC(=C(F)[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C9H7BrFNO2/c1-6(9(11)12(13)14)7-2-4-8(10)5-3-7/h2-5H,1H3
InChIKeyQXYAQKQREWSDBR-UHFFFAOYSA-N
XLogP3.38
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 53.38
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

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trans-2-Bromo-beta-nitrostyrene
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CID 12363725
Trans-3-bromo-beta-nitrostyrene
CID 5952498
1-[(Z)-2-bromo-2-nitroethenyl]-4-fluorobenzene
CID 122219416
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CID 132599505
2-Bromo-4-fluoro-1-((E)-2-nitrovinyl)benzene
CID 44118300
2-Bromo-1-fluoro-4-(2-nitroethenyl)benzene
CID 61614622
1-bromo-4-[(Z)-2-nitroethenyl]benzene
CID 92523898
1-Bromo-4-[(1Z)-2-nitro-1-propen-1-yl]benzene
CID 19261750
1-Bromo-2-fluoro-3-(2-nitroethenyl)benzene
CID 75366232
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CID 274841

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene?
The IUPAC name of 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene (CID 134862975) is 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene is CC(=C(F)[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene?
The InChIKey is QXYAQKQREWSDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO2/c1-6(9(11)12(13)14)7-2-4-8(10)5-3-7/h2-5H,1H3.
What are the key properties of 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene?
1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene has a molecular weight of 260.06 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene is sourced from PubChem (CID 134862975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).