2-but-3-ynoxy-1-fluoro-4-nitrobenzene

C10H8FNO3 — CID 171423322

IUPAC2-but-3-ynoxy-1-fluoro-4-nitrobenzene
SMILESC#CCCOc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H8FNO3/c1-2-3-6-15-10-7-8(12(13)14)4-5-9(10)11/h1,4-5,7H,3,6H2
InChIKeyQFJKXXZIQDIYOM-UHFFFAOYSA-N
MW209.18 g/mol
LogP2.14
Rot. Bonds4

About 2-but-3-ynoxy-1-fluoro-4-nitrobenzene

2-but-3-ynoxy-1-fluoro-4-nitrobenzene (PubChem CID 171423322) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is 2-but-3-ynoxy-1-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name2-but-3-ynoxy-1-fluoro-4-nitrobenzene
PubChem CID171423322
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name2-but-3-ynoxy-1-fluoro-4-nitrobenzene
SMILESC#CCCOc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H8FNO3/c1-2-3-6-15-10-7-8(12(13)14)4-5-9(10)11/h1,4-5,7H,3,6H2
InChIKeyQFJKXXZIQDIYOM-UHFFFAOYSA-N
XLogP2.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
(2-but-3-ynoxy-5-nitrophenyl)methanamine
CID 60889383
2-(2-fluoro-5-nitrophenoxy)ethoxy-iodophosphane
CID 144877429
2-(2-fluoro-5-nitrophenoxy)ethyl carbamate
CID 175384908
4-bromo-2-but-3-ynoxy-1-fluorobenzene
CID 115918428
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
3-but-3-ynoxy-5-nitroaniline
CID 106795604
2-(2-fluoroethoxy)-4-nitrobenzonitrile
CID 118262727
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
CID 104890437
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-1-fluoro-4-nitrobenzene?
The IUPAC name of 2-but-3-ynoxy-1-fluoro-4-nitrobenzene (CID 171423322) is 2-but-3-ynoxy-1-fluoro-4-nitrobenzene.
What is the SMILES notation for 2-but-3-ynoxy-1-fluoro-4-nitrobenzene?
The canonical SMILES for 2-but-3-ynoxy-1-fluoro-4-nitrobenzene is C#CCCOc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-but-3-ynoxy-1-fluoro-4-nitrobenzene?
The InChIKey is QFJKXXZIQDIYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-2-3-6-15-10-7-8(12(13)14)4-5-9(10)11/h1,4-5,7H,3,6H2.
What are the key properties of 2-but-3-ynoxy-1-fluoro-4-nitrobenzene?
2-but-3-ynoxy-1-fluoro-4-nitrobenzene has a molecular weight of 209.18 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-1-fluoro-4-nitrobenzene is sourced from PubChem (CID 171423322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).