2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile

C8H6FN3O2 — CID 90443266

IUPAC2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc([N+](=O)[O-])cc1CF
InChIInChI=1S/C8H6FN3O2/c9-4-6-3-7(12(13)14)5-11-8(6)1-2-10/h3,5H,1,4H2
InChIKeyPCDAIUYAHCSQDO-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.53
Rot. Bonds3

About 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile

2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile (PubChem CID 90443266) has the molecular formula C8H6FN3O2 and a molecular weight of 195.15 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
PubChem CID90443266
Molecular FormulaC8H6FN3O2
Molecular Weight195.15 g/mol
Exact Mass195.04
IUPAC Name2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc([N+](=O)[O-])cc1CF
InChIInChI=1S/C8H6FN3O2/c9-4-6-3-7(12(13)14)5-11-8(6)1-2-10/h3,5H,1,4H2
InChIKeyPCDAIUYAHCSQDO-UHFFFAOYSA-N
XLogP1.53
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133096198
2-(5-nitropyrimidin-2-yl)acetonitrile
CID 63204082
2-(6-nitroquinazolin-4-yl)acetonitrile
CID 64590288
2-[5-fluoro-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134680801
2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 133087630
2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
CID 130106921
3-(bromomethyl)-2-(difluoromethyl)-5-nitropyridine
CID 130097890
2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682963
2-chloro-3-ethyl-5-nitropyridine
CID 86657225
2-chloro-3-(chloromethyl)-5-nitropyridine
CID 172831789
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-[2-(difluoromethyl)-5-nitro-4-pyridinyl]acetonitrile
CID 118803712

Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile (CID 90443266) is 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile is N#CCc1ncc([N+](=O)[O-])cc1CF.
What is the InChIKey of 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile?
The InChIKey is PCDAIUYAHCSQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O2/c9-4-6-3-7(12(13)14)5-11-8(6)1-2-10/h3,5H,1,4H2.
What are the key properties of 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile?
2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile has a molecular weight of 195.15 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile is sourced from PubChem (CID 90443266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).