6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile

C8H5F2N3O3 — CID 130078685

IUPAC6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(C(F)F)cc([N+](=O)[O-])c1CO
InChIInChI=1S/C8H5F2N3O3/c9-8(10)5-1-7(13(15)16)4(3-14)6(2-11)12-5/h1,8,14H,3H2
InChIKeyKBNOTUSJVZAEJN-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.29
Rot. Bonds3

About 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile

6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile (PubChem CID 130078685) has the molecular formula C8H5F2N3O3 and a molecular weight of 229.14 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile
PubChem CID130078685
Molecular FormulaC8H5F2N3O3
Molecular Weight229.14 g/mol
Exact Mass229.03
IUPAC Name6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(C(F)F)cc([N+](=O)[O-])c1CO
InChIInChI=1S/C8H5F2N3O3/c9-8(10)5-1-7(13(15)16)4(3-14)6(2-11)12-5/h1,8,14H,3H2
InChIKeyKBNOTUSJVZAEJN-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
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-amino-6-(difluoromethyl)-4-nitro-3-pyridinyl]methanol
CID 119006327
4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130078657
2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242
6-(difluoromethyl)-2-methyl-4-nitropyridine-3-carbonitrile
CID 133107766
2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile
CID 133099364
2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile
CID 131592585
4-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-2-carbonitrile
CID 130108824
3-(chloromethyl)-6-(difluoromethyl)-4-fluoropyridine-2-carbonitrile
CID 130076135
[6-bromo-2-(difluoromethyl)-4-nitro-3-pyridinyl]methanol
CID 130069861
4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile
CID 119017707
2-[2-cyano-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 119014377
2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133096243

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile (CID 130078685) is 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile is N#Cc1nc(C(F)F)cc([N+](=O)[O-])c1CO.
What is the InChIKey of 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile?
The InChIKey is KBNOTUSJVZAEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3O3/c9-8(10)5-1-7(13(15)16)4(3-14)6(2-11)12-5/h1,8,14H,3H2.
What are the key properties of 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile?
6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile has a molecular weight of 229.14 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile is sourced from PubChem (CID 130078685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).