4-ethynyl-2-fluoro-1-isocyanatobenzene

C9H4FNO — CID 169354959

IUPAC4-ethynyl-2-fluoro-1-isocyanatobenzene
SMILESC#Cc1ccc(N=C=O)c(F)c1
InChIInChI=1S/C9H4FNO/c1-2-7-3-4-9(11-6-12)8(10)5-7/h1,3-5H
InChIKeyHUMYEUBBGHOYGO-UHFFFAOYSA-N
MW161.13 g/mol
LogP1.77
Rot. Bonds1

About 4-ethynyl-2-fluoro-1-isocyanatobenzene

4-ethynyl-2-fluoro-1-isocyanatobenzene (PubChem CID 169354959) has the molecular formula C9H4FNO and a molecular weight of 161.13 g/mol. Its IUPAC name is 4-ethynyl-2-fluoro-1-isocyanatobenzene.

Molecular Properties

Compound Name4-ethynyl-2-fluoro-1-isocyanatobenzene
PubChem CID169354959
Molecular FormulaC9H4FNO
Molecular Weight161.13 g/mol
Exact Mass161.03
IUPAC Name4-ethynyl-2-fluoro-1-isocyanatobenzene
SMILESC#Cc1ccc(N=C=O)c(F)c1
InChIInChI=1S/C9H4FNO/c1-2-7-3-4-9(11-6-12)8(10)5-7/h1,3-5H
InChIKeyHUMYEUBBGHOYGO-UHFFFAOYSA-N
XLogP1.77
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-fluoro-1-isocyanatobenzene?
The IUPAC name of 4-ethynyl-2-fluoro-1-isocyanatobenzene (CID 169354959) is 4-ethynyl-2-fluoro-1-isocyanatobenzene.
What is the SMILES notation for 4-ethynyl-2-fluoro-1-isocyanatobenzene?
The canonical SMILES for 4-ethynyl-2-fluoro-1-isocyanatobenzene is C#Cc1ccc(N=C=O)c(F)c1.
What is the InChIKey of 4-ethynyl-2-fluoro-1-isocyanatobenzene?
The InChIKey is HUMYEUBBGHOYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FNO/c1-2-7-3-4-9(11-6-12)8(10)5-7/h1,3-5H.
What are the key properties of 4-ethynyl-2-fluoro-1-isocyanatobenzene?
4-ethynyl-2-fluoro-1-isocyanatobenzene has a molecular weight of 161.13 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-fluoro-1-isocyanatobenzene is sourced from PubChem (CID 169354959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).