[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

C20H20N4O7 — CID 29169236

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H20N4O7/c25-18(21-22-19(26)14-4-2-1-3-5-14)13-31-20(27)15-6-7-16(17(12-15)24(28)29)23-8-10-30-11-9-23/h1-7,12H,8-11,13H2,(H,21,25)(H,22,26)
InChIKeyIMWNEXVBOSJEKN-UHFFFAOYSA-N
MW428.40 g/mol
LogP1.05
Rot. Bonds6

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 29169236) has the molecular formula C20H20N4O7 and a molecular weight of 428.40 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID29169236
Molecular FormulaC20H20N4O7
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H20N4O7/c25-18(21-22-19(26)14-4-2-1-3-5-14)13-31-20(27)15-6-7-16(17(12-15)24(28)29)23-8-10-30-11-9-23/h1-7,12H,8-11,13H2,(H,21,25)(H,22,26)
InChIKeyIMWNEXVBOSJEKN-UHFFFAOYSA-N
XLogP1.05
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4843053
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378426
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 11900606
2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5182164

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 29169236) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is IMWNEXVBOSJEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O7/c25-18(21-22-19(26)14-4-2-1-3-5-14)13-31-20(27)15-6-7-16(17(12-15)24(28)29)23-8-10-30-11-9-23/h1-7,12H,8-11,13H2,(H,21,25)(H,22,26).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 428.40 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 29169236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).