2-(2-fluorophenyl)-2-isocyanatoacetonitrile

C9H5FN2O — CID 82884776

IUPAC2-(2-fluorophenyl)-2-isocyanatoacetonitrile
SMILESN#CC(N=C=O)c1ccccc1F
InChIInChI=1S/C9H5FN2O/c10-8-4-2-1-3-7(8)9(5-11)12-6-13/h1-4,9H
InChIKeyNEEFKYIVUKRYQH-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.73
Rot. Bonds2

About 2-(2-fluorophenyl)-2-isocyanatoacetonitrile

2-(2-fluorophenyl)-2-isocyanatoacetonitrile (PubChem CID 82884776) has the molecular formula C9H5FN2O and a molecular weight of 176.15 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-isocyanatoacetonitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-isocyanatoacetonitrile
PubChem CID82884776
Molecular FormulaC9H5FN2O
Molecular Weight176.15 g/mol
Exact Mass176.04
IUPAC Name2-(2-fluorophenyl)-2-isocyanatoacetonitrile
SMILESN#CC(N=C=O)c1ccccc1F
InChIInChI=1S/C9H5FN2O/c10-8-4-2-1-3-7(8)9(5-11)12-6-13/h1-4,9H
InChIKeyNEEFKYIVUKRYQH-UHFFFAOYSA-N
XLogP1.73
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile
CID 82885512
1-fluoro-2-(1-isocyanatoethyl)benzene
CID 63109861
(2R)-2-isocyanato-2-phenylacetonitrile
CID 124604601
2-fluoro-2-(2-fluorophenyl)acetonitrile
CID 53400325
2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile
CID 82884350
1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene
CID 84768910
3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile
CID 79560257
(2R)-2-(2-fluorophenyl)-2-(methylamino)acetonitrile
CID 28520327
4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
CID 54977853
N-[cyano-(2-fluorophenyl)methyl]-N-methylacetamide
CID 82112840
S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate
CID 86650718
(2R)-N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methylbutanamide
CID 95617372

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-isocyanatoacetonitrile?
The IUPAC name of 2-(2-fluorophenyl)-2-isocyanatoacetonitrile (CID 82884776) is 2-(2-fluorophenyl)-2-isocyanatoacetonitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-2-isocyanatoacetonitrile?
The canonical SMILES for 2-(2-fluorophenyl)-2-isocyanatoacetonitrile is N#CC(N=C=O)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-2-isocyanatoacetonitrile?
The InChIKey is NEEFKYIVUKRYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O/c10-8-4-2-1-3-7(8)9(5-11)12-6-13/h1-4,9H.
What are the key properties of 2-(2-fluorophenyl)-2-isocyanatoacetonitrile?
2-(2-fluorophenyl)-2-isocyanatoacetonitrile has a molecular weight of 176.15 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-isocyanatoacetonitrile is sourced from PubChem (CID 82884776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).