2-(2,4-difluoro-6-nitrophenyl)acetonitrile

C8H4F2N2O2 — CID 119024673

IUPAC2-(2,4-difluoro-6-nitrophenyl)acetonitrile
SMILESN#CCc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F2N2O2/c9-5-3-7(10)6(1-2-11)8(4-5)12(13)14/h3-4H,1H2
InChIKeyBIUIEJHTLXAVOA-UHFFFAOYSA-N
MW198.13 g/mol
LogP1.94
Rot. Bonds2

About 2-(2,4-difluoro-6-nitrophenyl)acetonitrile

2-(2,4-difluoro-6-nitrophenyl)acetonitrile (PubChem CID 119024673) has the molecular formula C8H4F2N2O2 and a molecular weight of 198.13 g/mol. Its IUPAC name is 2-(2,4-difluoro-6-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-difluoro-6-nitrophenyl)acetonitrile
PubChem CID119024673
Molecular FormulaC8H4F2N2O2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name2-(2,4-difluoro-6-nitrophenyl)acetonitrile
SMILESN#CCc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F2N2O2/c9-5-3-7(10)6(1-2-11)8(4-5)12(13)14/h3-4H,1H2
InChIKeyBIUIEJHTLXAVOA-UHFFFAOYSA-N
XLogP1.94
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-2,6-dinitrophenyl)acetonitrile
CID 53399258
2,4-difluoro-6-nitrobenzonitrile
CID 119017167
CID 88905077
CID 88905077
2-(2-chloro-4,6-difluorophenyl)acetonitrile
CID 119020113
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
2-(2,4-difluoro-6-methoxyphenyl)acetonitrile
CID 84768896
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696
2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242
(2-chloro-4-fluoro-6-nitrophenyl)methanamine
CID 171016253
2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
CID 133105093
2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-6-nitrophenyl)acetonitrile?
The IUPAC name of 2-(2,4-difluoro-6-nitrophenyl)acetonitrile (CID 119024673) is 2-(2,4-difluoro-6-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(2,4-difluoro-6-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(2,4-difluoro-6-nitrophenyl)acetonitrile is N#CCc1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-difluoro-6-nitrophenyl)acetonitrile?
The InChIKey is BIUIEJHTLXAVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O2/c9-5-3-7(10)6(1-2-11)8(4-5)12(13)14/h3-4H,1H2.
What are the key properties of 2-(2,4-difluoro-6-nitrophenyl)acetonitrile?
2-(2,4-difluoro-6-nitrophenyl)acetonitrile has a molecular weight of 198.13 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-6-nitrophenyl)acetonitrile is sourced from PubChem (CID 119024673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).