1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene

C10H7BrFNO2 — CID 170466504

IUPAC1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(C#CCCBr)c1
InChIInChI=1S/C10H7BrFNO2/c11-4-2-1-3-8-5-9(12)7-10(6-8)13(14)15/h5-7H,2,4H2
InChIKeyCUHJOERVPKCVAN-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.87
Rot. Bonds2

About 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene

1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene (PubChem CID 170466504) has the molecular formula C10H7BrFNO2 and a molecular weight of 272.07 g/mol. Its IUPAC name is 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene
PubChem CID170466504
Molecular FormulaC10H7BrFNO2
Molecular Weight272.07 g/mol
Exact Mass270.96
IUPAC Name1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(C#CCCBr)c1
InChIInChI=1S/C10H7BrFNO2/c11-4-2-1-3-8-5-9(12)7-10(6-8)13(14)15/h5-7H,2,4H2
InChIKeyCUHJOERVPKCVAN-UHFFFAOYSA-N
XLogP2.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.87
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
3-(4-bromobut-1-ynyl)-5-nitrobenzamide
CID 170466965
3-(3-fluoro-5-nitrophenyl)prop-2-ynenitrile
CID 116791045
1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene
CID 170466752
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
5-[5-(3-fluoro-5-nitrophenyl)pent-4-ynyl]-5-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine-2,4-dione
CID 10300174
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
CID 170466979
2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
CID 170466779
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380
3-fluoro-5-nitro-N-pent-3-ynylaniline
CID 116644538

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene?
The IUPAC name of 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene (CID 170466504) is 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene?
The canonical SMILES for 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene is O=[N+]([O-])c1cc(F)cc(C#CCCBr)c1.
What is the InChIKey of 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene?
The InChIKey is CUHJOERVPKCVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO2/c11-4-2-1-3-8-5-9(12)7-10(6-8)13(14)15/h5-7H,2,4H2.
What are the key properties of 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene?
1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene has a molecular weight of 272.07 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene is sourced from PubChem (CID 170466504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).