2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one

C14H16N4O3 — CID 107351873

IUPAC2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one
SMILESCCNc1c(Cn2nc(C)ccc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-3-15-14-11(5-4-6-12(14)18(20)21)9-17-13(19)8-7-10(2)16-17/h4-8,15H,3,9H2,1-2H3
InChIKeyGNFGINAVEBFHFO-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.94
Rot. Bonds5

About 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one

2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one (PubChem CID 107351873) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one
PubChem CID107351873
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one
SMILESCCNc1c(Cn2nc(C)ccc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-3-15-14-11(5-4-6-12(14)18(20)21)9-17-13(19)8-7-10(2)16-17/h4-8,15H,3,9H2,1-2H3
InChIKeyGNFGINAVEBFHFO-UHFFFAOYSA-N
XLogP1.94
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.94
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

2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738
N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351727
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351821
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
CID 62923890
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
CID 107351575
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one (CID 107351873) is 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one is CCNc1c(Cn2nc(C)ccc2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one?
The InChIKey is GNFGINAVEBFHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-15-14-11(5-4-6-12(14)18(20)21)9-17-13(19)8-7-10(2)16-17/h4-8,15H,3,9H2,1-2H3.
What are the key properties of 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one?
2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one has a molecular weight of 288.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 107351873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).