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

C8H4F3N3O4 — CID 134679216

IUPAC2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(OC(F)(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H4F3N3O4/c9-8(10,11)18-6-3-5(14(16)17)7(15)4(13-6)1-2-12/h3,15H,1H2
InChIKeyNWWNCTQOGKCVBA-UHFFFAOYSA-N
MW263.13 g/mol
LogP1.66
Rot. Bonds3

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

2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 134679216) has the molecular formula C8H4F3N3O4 and a molecular weight of 263.13 g/mol. Its IUPAC name is 2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID134679216
Molecular FormulaC8H4F3N3O4
Molecular Weight263.13 g/mol
Exact Mass263.02
IUPAC Name2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(OC(F)(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H4F3N3O4/c9-8(10,11)18-6-3-5(14(16)17)7(15)4(13-6)1-2-12/h3,15H,1H2
InChIKeyNWWNCTQOGKCVBA-UHFFFAOYSA-N
XLogP1.66
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-iodo-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134666760
2-[3-hydroxy-6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681205
[2-iodo-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134660047
2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133096243
2-[3-iodo-6-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134678939
2-[5-fluoro-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134664833
2-[6-fluoro-3-hydroxy-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134658688
2-[3-hydroxy-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 130112096
2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile
CID 118823788
2-amino-3-nitro-6-(trifluoromethoxy)pyridine-4-carbonitrile
CID 119025074
2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666404
2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 134679216) is 2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile is N#CCc1nc(OC(F)(F)F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is NWWNCTQOGKCVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O4/c9-8(10,11)18-6-3-5(14(16)17)7(15)4(13-6)1-2-12/h3,15H,1H2.
What are the key properties of 2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile has a molecular weight of 263.13 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 134679216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).