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

C8H5F2N3O3 — CID 119017707

IUPAC4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(CO)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2N3O3/c9-8(10)5-1-4(3-14)12-6(2-11)7(5)13(15)16/h1,8,14H,3H2
InChIKeyHKTRLKSWSCGITO-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.29
Rot. Bonds3

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

4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile (PubChem CID 119017707) has the molecular formula C8H5F2N3O3 and a molecular weight of 229.14 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile
PubChem CID119017707
Molecular FormulaC8H5F2N3O3
Molecular Weight229.14 g/mol
Exact Mass229.03
IUPAC Name4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(CO)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2N3O3/c9-8(10)5-1-4(3-14)12-6(2-11)7(5)13(15)16/h1,8,14H,3H2
InChIKeyHKTRLKSWSCGITO-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

6-chloro-4-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130071072
4-(difluoromethyl)-3-fluoro-6-(hydroxymethyl)pyridine-2-carbonitrile
CID 130076168
4-(difluoromethyl)-6-(hydroxymethyl)-3-methylpyridine-2-carbonitrile
CID 118991281
2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile
CID 118806601
5-(difluoromethyl)-6-(hydroxymethyl)-2-nitropyridine-3-carbonitrile
CID 130078702
4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130078657
[6-chloro-4-(difluoromethyl)-3-nitro-2-pyridinyl]methanol
CID 130074775
6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile
CID 130078685
2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
CID 119013916
[5-(difluoromethyl)-4-nitro-2-pyridinyl]methanol
CID 130097958
6-(aminomethyl)-4-(difluoromethyl)-3-hydroxypyridine-2-carbonitrile
CID 130076567
4-(difluoromethyl)-6-(hydroxymethyl)-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106992

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile (CID 119017707) is 4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile is N#Cc1nc(CO)cc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile?
The InChIKey is HKTRLKSWSCGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3O3/c9-8(10)5-1-4(3-14)12-6(2-11)7(5)13(15)16/h1,8,14H,3H2.
What are the key properties of 4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile?
4-(difluoromethyl)-6-(hydroxymethyl)-3-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 4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 119017707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).