[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

C19H16N4O7 — CID 46815946

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESCc1c(NC(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O7/c1-12-14(8-5-9-15(12)23(27)28)20-16(24)11-29-17(25)10-22-19(26)30-18(21-22)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyDCAZBJITSIIZMI-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.90
Rot. Bonds7

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (PubChem CID 46815946) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
PubChem CID46815946
Molecular FormulaC19H16N4O7
Molecular Weight412.36 g/mol
Exact Mass412.10
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESCc1c(NC(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O7/c1-12-14(8-5-9-15(12)23(27)28)20-16(24)11-29-17(25)10-22-19(26)30-18(21-22)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyDCAZBJITSIIZMI-UHFFFAOYSA-N
XLogP1.90
TPSA146.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7721692
N-(2-methyl-3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]acetamide
CID 55602705
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7577738
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7578205
[2-(dimethylamino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835595
phenacyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7578667
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46788492
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835912
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7721677
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7578808
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-(azocan-1-yl)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8632865

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (CID 46815946) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is Cc1c(NC(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The InChIKey is DCAZBJITSIIZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O7/c1-12-14(8-5-9-15(12)23(27)28)20-16(24)11-29-17(25)10-22-19(26)30-18(21-22)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,20,24).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate has a molecular weight of 412.36 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is sourced from PubChem (CID 46815946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).