2-(4-fluoro-2,6-dinitrophenyl)acetonitrile

C8H4FN3O4 — CID 53399258

IUPAC2-(4-fluoro-2,6-dinitrophenyl)acetonitrile
SMILESN#CCc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4FN3O4/c9-5-3-7(11(13)14)6(1-2-10)8(4-5)12(15)16/h3-4H,1H2
InChIKeyYMRGSCURJGICQS-UHFFFAOYSA-N
MW225.13 g/mol
LogP1.71
Rot. Bonds3

About 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile

2-(4-fluoro-2,6-dinitrophenyl)acetonitrile (PubChem CID 53399258) has the molecular formula C8H4FN3O4 and a molecular weight of 225.13 g/mol. Its IUPAC name is 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-fluoro-2,6-dinitrophenyl)acetonitrile
PubChem CID53399258
Molecular FormulaC8H4FN3O4
Molecular Weight225.13 g/mol
Exact Mass225.02
IUPAC Name2-(4-fluoro-2,6-dinitrophenyl)acetonitrile
SMILESN#CCc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4FN3O4/c9-5-3-7(11(13)14)6(1-2-10)8(4-5)12(15)16/h3-4H,1H2
InChIKeyYMRGSCURJGICQS-UHFFFAOYSA-N
XLogP1.71
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4-difluoro-6-nitrophenyl)acetonitrile
CID 119024673
2,4-difluoro-6-nitrobenzonitrile
CID 119017167
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
2-cyano-N-(5-fluoro-2-methyl-3-nitrophenyl)acetamide
CID 168523564
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696
2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
CID 88905077
CID 88905077
(2-chloro-4-fluoro-6-nitrophenyl)methanamine
CID 171016253
2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553
2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile
CID 172609382
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile?
The IUPAC name of 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile (CID 53399258) is 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile?
The canonical SMILES for 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile is N#CCc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile?
The InChIKey is YMRGSCURJGICQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FN3O4/c9-5-3-7(11(13)14)6(1-2-10)8(4-5)12(15)16/h3-4H,1H2.
What are the key properties of 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile?
2-(4-fluoro-2,6-dinitrophenyl)acetonitrile has a molecular weight of 225.13 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2,6-dinitrophenyl)acetonitrile is sourced from PubChem (CID 53399258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).