2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile

C16H15FN4O2 — CID 3103362

IUPAC2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile
SMILESCc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15FN4O2/c1-10-13(9-18)16(20-11(2)15(10)21(22)23)19-8-7-12-5-3-4-6-14(12)17/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyKKHUOFVHGUYCDB-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.27
Rot. Bonds5

About 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile

2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile (PubChem CID 3103362) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile
PubChem CID3103362
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile
SMILESCc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15FN4O2/c1-10-13(9-18)16(20-11(2)15(10)21(22)23)19-8-7-12-5-3-4-6-14(12)17/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyKKHUOFVHGUYCDB-UHFFFAOYSA-N
XLogP3.27
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile (CID 3103362) is 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile is Cc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
The InChIKey is KKHUOFVHGUYCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-10-13(9-18)16(20-11(2)15(10)21(22)23)19-8-7-12-5-3-4-6-14(12)17/h3-6H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile has a molecular weight of 314.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 3103362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).