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

C10H8FNO3 — CID 104832240

IUPAC2-but-3-ynoxy-1-fluoro-3-nitrobenzene
SMILESC#CCCOc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO3/c1-2-3-7-15-10-8(11)5-4-6-9(10)12(13)14/h1,4-6H,3,7H2
InChIKeyMMCRQAVZPWHLEO-UHFFFAOYSA-N
MW209.18 g/mol
LogP2.14
Rot. Bonds4

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

2-but-3-ynoxy-1-fluoro-3-nitrobenzene (PubChem CID 104832240) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is 2-but-3-ynoxy-1-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name2-but-3-ynoxy-1-fluoro-3-nitrobenzene
PubChem CID104832240
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name2-but-3-ynoxy-1-fluoro-3-nitrobenzene
SMILESC#CCCOc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO3/c1-2-3-7-15-10-8(11)5-4-6-9(10)12(13)14/h1,4-6H,3,7H2
InChIKeyMMCRQAVZPWHLEO-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'}

Analyze 2-but-3-ynoxy-1-fluoro-3-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

1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
CID 104832470
4-(2-fluoro-6-nitrophenoxy)butane-1-sulfonamide
CID 104832483
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
1-but-3-ynoxy-2-methyl-3-nitrobenzene
CID 63655623
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
2-(2-fluoro-6-nitrophenoxy)-1-(2-fluorophenyl)ethanone
CID 104831980
3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol
CID 104832559
1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol
CID 104831603
6-(2-fluoro-6-nitrophenoxy)-2,2-dimethylhexanimidamide
CID 106712487

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-1-fluoro-3-nitrobenzene?
The IUPAC name of 2-but-3-ynoxy-1-fluoro-3-nitrobenzene (CID 104832240) is 2-but-3-ynoxy-1-fluoro-3-nitrobenzene.
What is the SMILES notation for 2-but-3-ynoxy-1-fluoro-3-nitrobenzene?
The canonical SMILES for 2-but-3-ynoxy-1-fluoro-3-nitrobenzene is C#CCCOc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-but-3-ynoxy-1-fluoro-3-nitrobenzene?
The InChIKey is MMCRQAVZPWHLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-2-3-7-15-10-8(11)5-4-6-9(10)12(13)14/h1,4-6H,3,7H2.
What are the key properties of 2-but-3-ynoxy-1-fluoro-3-nitrobenzene?
2-but-3-ynoxy-1-fluoro-3-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-3-nitrobenzene is sourced from PubChem (CID 104832240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).