2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile

C8H5F2N3O3 — CID 118823788

IUPAC2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1nc([N+](=O)[O-])cc(C(F)F)c1O
InChIInChI=1S/C8H5F2N3O3/c9-8(10)4-3-6(13(15)16)12-5(1-2-11)7(4)14/h3,8,14H,1H2
InChIKeyRCFNIRCWWDBXSA-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.70
Rot. Bonds3

About 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile

2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile (PubChem CID 118823788) has the molecular formula C8H5F2N3O3 and a molecular weight of 229.14 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile
PubChem CID118823788
Molecular FormulaC8H5F2N3O3
Molecular Weight229.14 g/mol
Exact Mass229.03
IUPAC Name2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1nc([N+](=O)[O-])cc(C(F)F)c1O
InChIInChI=1S/C8H5F2N3O3/c9-8(10)4-3-6(13(15)16)12-5(1-2-11)7(4)14/h3,8,14H,1H2
InChIKeyRCFNIRCWWDBXSA-UHFFFAOYSA-N
XLogP1.70
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-[3-hydroxy-6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681205
[3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol
CID 130069873
2-[4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118835055
4-(difluoromethyl)-3-hydroxy-6-nitropyridine-2-carbonyl chloride
CID 118829446
2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile
CID 130106916
2-[4-chloro-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118817087
methyl 4-(difluoromethyl)-3-hydroxy-6-nitropyridine-2-carboxylate
CID 133103216
[4-(difluoromethyl)-3-methyl-6-nitro-2-pyridinyl]methanamine
CID 118814451
[2-chloro-4-(difluoromethyl)-6-nitro-3-pyridinyl]methanol
CID 119013250
2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134679216
2-[4-cyano-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetic acid
CID 133106698
5-(difluoromethyl)-6-(hydroxymethyl)-2-nitropyridine-3-carbonitrile
CID 130078702

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile (CID 118823788) is 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile is N#CCc1nc([N+](=O)[O-])cc(C(F)F)c1O.
What is the InChIKey of 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile?
The InChIKey is RCFNIRCWWDBXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3O3/c9-8(10)4-3-6(13(15)16)12-5(1-2-11)7(4)14/h3,8,14H,1H2.
What are the key properties of 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile?
2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile has a molecular weight of 229.14 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile is sourced from PubChem (CID 118823788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).