1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene

C10H7F2NO3 — CID 63655228

IUPAC1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
SMILESC#CCCOc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H7F2NO3/c1-2-3-4-16-10-6-7(11)9(13(14)15)5-8(10)12/h1,5-6H,3-4H2
InChIKeyFUKZJLLESXXBDY-UHFFFAOYSA-N
MW227.17 g/mol
LogP2.28
Rot. Bonds4

About 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene

1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene (PubChem CID 63655228) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
PubChem CID63655228
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
SMILESC#CCCOc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H7F2NO3/c1-2-3-4-16-10-6-7(11)9(13(14)15)5-8(10)12/h1,5-6H,3-4H2
InChIKeyFUKZJLLESXXBDY-UHFFFAOYSA-N
XLogP2.28
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 52.28
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-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
CID 106794662
2-but-3-ynoxy-1-fluoro-4-nitrobenzene
CID 171423322
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
3-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77002379
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine
CID 63597783
1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213354

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene?
The IUPAC name of 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene (CID 63655228) is 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene.
What is the SMILES notation for 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene?
The canonical SMILES for 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene is C#CCCOc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene?
The InChIKey is FUKZJLLESXXBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO3/c1-2-3-4-16-10-6-7(11)9(13(14)15)5-8(10)12/h1,5-6H,3-4H2.
What are the key properties of 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene?
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene has a molecular weight of 227.17 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene is sourced from PubChem (CID 63655228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).