1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one

C13H14N4O3 — CID 62193112

IUPAC1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one
SMILESCCNc1ccc(Cn2cccc([N+](=O)[O-])c2=O)cn1
InChIInChI=1S/C13H14N4O3/c1-2-14-12-6-5-10(8-15-12)9-16-7-3-4-11(13(16)18)17(19)20/h3-8H,2,9H2,1H3,(H,14,15)
InChIKeyWLVOHDQXERZVER-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.63
Rot. Bonds5

About 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one

1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one (PubChem CID 62193112) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one
PubChem CID62193112
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one
SMILESCCNc1ccc(Cn2cccc([N+](=O)[O-])c2=O)cn1
InChIInChI=1S/C13H14N4O3/c1-2-14-12-6-5-10(8-15-12)9-16-7-3-4-11(13(16)18)17(19)20/h3-8H,2,9H2,1H3,(H,14,15)
InChIKeyWLVOHDQXERZVER-UHFFFAOYSA-N
XLogP1.63
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one
CID 62464566
N-ethyl-5-[(2-nitrophenoxy)methyl]pyridin-2-amine
CID 62195082
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-3-methylpyridin-2-one
CID 63172349
3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
CID 100669210
1-[[6-(ethylamino)-3-pyridinyl]methyl]-5-methylpyrimidin-2-one
CID 55162438
3-[[6-(ethylamino)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 62207128
3-[[6-(ethylamino)-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 62209405
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one
CID 62207614
5-ethyl-3-[[6-(ethylamino)-3-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione
CID 62207321
1-ethyl-3-[(6-hydrazinyl-3-pyridinyl)methyl]imidazol-2-one
CID 80582441
1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one
CID 62208669

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one (CID 62193112) is 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one is CCNc1ccc(Cn2cccc([N+](=O)[O-])c2=O)cn1.
What is the InChIKey of 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one?
The InChIKey is WLVOHDQXERZVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-14-12-6-5-10(8-15-12)9-16-7-3-4-11(13(16)18)17(19)20/h3-8H,2,9H2,1H3,(H,14,15).
What are the key properties of 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one?
1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one has a molecular weight of 274.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62193112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).