2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile

C8H6F2N4O2 — CID 130106916

IUPAC2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1nc([N+](=O)[O-])c(N)cc1C(F)F
InChIInChI=1S/C8H6F2N4O2/c9-7(10)4-3-5(12)8(14(15)16)13-6(4)1-2-11/h3,7H,1,12H2
InChIKeyWTXTWMWTYZHSEY-UHFFFAOYSA-N
MW228.16 g/mol
LogP1.58
Rot. Bonds3

About 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile

2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile (PubChem CID 130106916) has the molecular formula C8H6F2N4O2 and a molecular weight of 228.16 g/mol. Its IUPAC name is 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile
PubChem CID130106916
Molecular FormulaC8H6F2N4O2
Molecular Weight228.16 g/mol
Exact Mass228.05
IUPAC Name2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1nc([N+](=O)[O-])c(N)cc1C(F)F
InChIInChI=1S/C8H6F2N4O2/c9-7(10)4-3-5(12)8(14(15)16)13-6(4)1-2-11/h3,7H,1,12H2
InChIKeyWTXTWMWTYZHSEY-UHFFFAOYSA-N
XLogP1.58
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 51.58
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-5-(difluoromethyl)-2-nitropyridin-3-amine
CID 130102626
5-(difluoromethyl)-6-(hydroxymethyl)-2-nitropyridine-3-carbonitrile
CID 130078702
2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile
CID 118823788
5-amino-3-(difluoromethyl)-6-nitropyridine-2-carbonyl chloride
CID 134683686
2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile
CID 133099364
[5-chloro-3-(difluoromethyl)-6-nitro-2-pyridinyl]methanamine
CID 118808844
2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
CID 130106921
6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile
CID 133107350
2-bromo-6-(cyanomethyl)-5-(difluoromethyl)pyridine-3-carbonitrile
CID 119012187
2-[6-amino-3-bromo-4-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130102010
2-[6-amino-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile
CID 119005828
6-(bromomethyl)-5-(difluoromethyl)-2-nitropyridin-3-ol
CID 130084237

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile (CID 130106916) is 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile is N#CCc1nc([N+](=O)[O-])c(N)cc1C(F)F.
What is the InChIKey of 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile?
The InChIKey is WTXTWMWTYZHSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N4O2/c9-7(10)4-3-5(12)8(14(15)16)13-6(4)1-2-11/h3,7H,1,12H2.
What are the key properties of 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile?
2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile has a molecular weight of 228.16 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile is sourced from PubChem (CID 130106916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).