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

C8H6F2N4O2 — CID 130106902

IUPAC2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(N)nc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N4O2/c9-8(10)6-7(14(15)16)4(1-2-11)3-5(12)13-6/h3,8H,1H2,(H2,12,13)
InChIKeyNBINPQIIYZDCLY-UHFFFAOYSA-N
MW228.16 g/mol
LogP1.58
Rot. Bonds3

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

2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile (PubChem CID 130106902) has the molecular formula C8H6F2N4O2 and a molecular weight of 228.16 g/mol. Its IUPAC name is 2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile
PubChem CID130106902
Molecular FormulaC8H6F2N4O2
Molecular Weight228.16 g/mol
Exact Mass228.05
IUPAC Name2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(N)nc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N4O2/c9-8(10)6-7(14(15)16)4(1-2-11)3-5(12)13-6/h3,8H,1H2,(H2,12,13)
InChIKeyNBINPQIIYZDCLY-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

4-(bromomethyl)-6-(difluoromethyl)-5-nitropyridin-2-amine
CID 130106809
2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
CID 134663970
2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile
CID 130069827
2-[6-amino-4-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 119022096
2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 130074768
6-(aminomethyl)-2-(difluoromethyl)-3-nitropyridine-4-carbonitrile
CID 130078539
6-(bromomethyl)-2-(difluoromethyl)-3-nitropyridin-4-amine
CID 130106838
2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile
CID 133098760
2-[4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118835055
2-[4-chloro-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118817087
2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile
CID 131333863
6-bromo-2-(difluoromethyl)-3-nitropyridin-4-amine
CID 118833688

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile (CID 130106902) is 2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile is N#CCc1cc(N)nc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile?
The InChIKey is NBINPQIIYZDCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N4O2/c9-8(10)6-7(14(15)16)4(1-2-11)3-5(12)13-6/h3,8H,1H2,(H2,12,13).
What are the key properties of 2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile?
2-[6-amino-2-(difluoromethyl)-3-nitro-4-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-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile is sourced from PubChem (CID 130106902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).