1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene

C10H7BrFNO — CID 123666784

IUPAC1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene
SMILESC=C/C=C(/N=O)c1cccc(Br)c1F
InChIInChI=1S/C10H7BrFNO/c1-2-4-9(13-14)7-5-3-6-8(11)10(7)12/h2-6H,1H2/b9-4+
InChIKeyNAZAYKXXKBYYGF-RUDMXATFSA-N
MW256.07 g/mol
LogP3.88
Rot. Bonds3

About 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene

1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene (PubChem CID 123666784) has the molecular formula C10H7BrFNO and a molecular weight of 256.07 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene
PubChem CID123666784
Molecular FormulaC10H7BrFNO
Molecular Weight256.07 g/mol
Exact Mass254.97
IUPAC Name1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene
SMILESC=C/C=C(/N=O)c1cccc(Br)c1F
InChIInChI=1S/C10H7BrFNO/c1-2-4-9(13-14)7-5-3-6-8(11)10(7)12/h2-6H,1H2/b9-4+
InChIKeyNAZAYKXXKBYYGF-RUDMXATFSA-N
XLogP3.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene?
The IUPAC name of 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene (CID 123666784) is 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene.
What is the SMILES notation for 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene?
The canonical SMILES for 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene is C=C/C=C(/N=O)c1cccc(Br)c1F.
What is the InChIKey of 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene?
The InChIKey is NAZAYKXXKBYYGF-RUDMXATFSA-N. The full InChI is InChI=1S/C10H7BrFNO/c1-2-4-9(13-14)7-5-3-6-8(11)10(7)12/h2-6H,1H2/b9-4+.
What are the key properties of 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene?
1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene has a molecular weight of 256.07 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene is sourced from PubChem (CID 123666784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).