2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile

C9H4F2N2O — CID 82885512

IUPAC2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile
SMILESN#CC(N=C=O)c1cc(F)ccc1F
InChIInChI=1S/C9H4F2N2O/c10-6-1-2-8(11)7(3-6)9(4-12)13-5-14/h1-3,9H
InChIKeyPGMOVJQIDDGAQO-UHFFFAOYSA-N
MW194.14 g/mol
LogP1.87
Rot. Bonds2

About 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile

2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile (PubChem CID 82885512) has the molecular formula C9H4F2N2O and a molecular weight of 194.14 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile
PubChem CID82885512
Molecular FormulaC9H4F2N2O
Molecular Weight194.14 g/mol
Exact Mass194.03
IUPAC Name2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile
SMILESN#CC(N=C=O)c1cc(F)ccc1F
InChIInChI=1S/C9H4F2N2O/c10-6-1-2-8(11)7(3-6)9(4-12)13-5-14/h1-3,9H
InChIKeyPGMOVJQIDDGAQO-UHFFFAOYSA-N
XLogP1.87
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 51.87
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-fluorophenyl)-2-isocyanatoacetonitrile
CID 82884776
2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile
CID 82884350
(2S)-2-amino-2-(2,5-difluorophenyl)acetonitrile
CID 51887355
2-(2,5-difluorophenyl)-2-ethoxyacetonitrile
CID 66071519
2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65420307
1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 116942939
2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729
1-(2,5-difluorophenyl)-2-methoxy-3-methylbutan-1-ol
CID 116711989

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile?
The IUPAC name of 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile (CID 82885512) is 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile.
What is the SMILES notation for 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile?
The canonical SMILES for 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile is N#CC(N=C=O)c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile?
The InChIKey is PGMOVJQIDDGAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N2O/c10-6-1-2-8(11)7(3-6)9(4-12)13-5-14/h1-3,9H.
What are the key properties of 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile?
2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile has a molecular weight of 194.14 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-2-isocyanatoacetonitrile is sourced from PubChem (CID 82885512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).