2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile

C8H5F2N3O3 — CID 118840092

IUPAC2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1cc(C(F)F)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C8H5F2N3O3/c9-7(10)5-3-4(1-2-11)12-8(14)6(5)13(15)16/h3,7H,1H2,(H,12,14)
InChIKeyCXYMUZSWEFOVNX-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.29
Rot. Bonds3

About 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile

2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile (PubChem CID 118840092) has the molecular formula C8H5F2N3O3 and a molecular weight of 229.14 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile
PubChem CID118840092
Molecular FormulaC8H5F2N3O3
Molecular Weight229.14 g/mol
Exact Mass229.03
IUPAC Name2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1cc(C(F)F)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C8H5F2N3O3/c9-7(10)5-3-4(1-2-11)12-8(14)6(5)13(15)16/h3,7H,1H2,(H,12,14)
InChIKeyCXYMUZSWEFOVNX-UHFFFAOYSA-N
XLogP1.29
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 118823856
2-[5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 130084357
2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 130084342
2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile
CID 118806601
2-[5-(difluoromethyl)-4-hydroxy-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130100201
2-[3-chloro-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130072565
2-[5-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130110337
2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 118835128
2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile
CID 130106902
2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130084748
2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
CID 130870239
2-[4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118835055

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile (CID 118840092) is 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile is N#CCc1cc(C(F)F)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile?
The InChIKey is CXYMUZSWEFOVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3O3/c9-7(10)5-3-4(1-2-11)12-8(14)6(5)13(15)16/h3,7H,1H2,(H,12,14).
What are the key properties of 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile?
2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile has a molecular weight of 229.14 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 118840092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).