ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate

C22H19N3O5 — CID 142860292

IUPACethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(Cn2cccc(-c3c#cc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C22H19N3O5/c1-2-30-21(26)14-23-18-9-5-16(6-10-18)15-24-13-3-4-20(22(24)27)17-7-11-19(12-8-17)25(28)29/h3-7,9-11,13,23H,2,14-15H2,1H3
InChIKeyBKIJXYIUZHEVDL-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.05
Rot. Bonds8

About ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate

ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate (PubChem CID 142860292) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate
PubChem CID142860292
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Nameethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(Cn2cccc(-c3c#cc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C22H19N3O5/c1-2-30-21(26)14-23-18-9-5-16(6-10-18)15-24-13-3-4-20(22(24)27)17-7-11-19(12-8-17)25(28)29/h3-7,9-11,13,23H,2,14-15H2,1H3
InChIKeyBKIJXYIUZHEVDL-UHFFFAOYSA-N
XLogP3.05
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate with MolForge

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Related Compounds

ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate
CID 59769597
ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate
CID 11697974
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethyl 2-(4-hydroxyanilino)acetate;hydrochloride
CID 68734163
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate
CID 12737477
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113
ethyl 2-[4-[(2-methylpropan-2-yl)oxy]anilino]acetate
CID 170102656
N-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110382620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate (CID 142860292) is ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate is CCOC(=O)CNc1ccc(Cn2cccc(-c3c#cc([N+](=O)[O-])cc3)c2=O)cc1.
What is the InChIKey of ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate?
The InChIKey is BKIJXYIUZHEVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-2-30-21(26)14-23-18-9-5-16(6-10-18)15-24-13-3-4-20(22(24)27)17-7-11-19(12-8-17)25(28)29/h3-7,9-11,13,23H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate?
ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate has a molecular weight of 405.41 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(4-nitrocyclohexa-1,3-dien-5-yn-1-yl)-2-oxo-1-pyridinyl]methyl]anilino]acetate is sourced from PubChem (CID 142860292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).