2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile

C8H5F2N3O3 — CID 130084342

IUPAC2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1cc(C(F)F)c(=O)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2N3O3/c9-6(10)5-3-4(1-2-11)7(13(15)16)12-8(5)14/h3,6H,1H2,(H,12,14)
InChIKeyCFJSDICDRYKSBW-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.29
Rot. Bonds3

About 2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile

2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile (PubChem CID 130084342) has the molecular formula C8H5F2N3O3 and a molecular weight of 229.14 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile
PubChem CID130084342
Molecular FormulaC8H5F2N3O3
Molecular Weight229.14 g/mol
Exact Mass229.03
IUPAC Name2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1cc(C(F)F)c(=O)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2N3O3/c9-6(10)5-3-4(1-2-11)7(13(15)16)12-8(5)14/h3,6H,1H2,(H,12,14)
InChIKeyCFJSDICDRYKSBW-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

5-bromo-3-(difluoromethyl)-6-nitro-1H-pyridin-2-one
CID 130110143
2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 118840092
2-[6-amino-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 130104792
2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile
CID 130784527
2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130084748
ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
CID 133103191
2-[4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118835055
2-[5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 130084357
ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
CID 133103109
5-(difluoromethyl)-2-(hydroxymethyl)-6-oxo-1H-pyridine-3-carbonitrile
CID 130076809
2-[5-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130110337
2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile
CID 118806601

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile (CID 130084342) is 2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile is N#CCc1cc(C(F)F)c(=O)[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile?
The InChIKey is CFJSDICDRYKSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3O3/c9-6(10)5-3-4(1-2-11)7(13(15)16)12-8(5)14/h3,6H,1H2,(H,12,14).
What are the key properties of 2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile?
2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-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-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 130084342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).