[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate

C17H12N4O6 — CID 7866102

IUPAC[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H12N4O6/c22-14(10-26-16(23)12-7-4-8-13(9-12)21(24)25)18-17-20-19-15(27-17)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,20,22)
InChIKeyFSWZZCCNHXHSCR-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.44
Rot. Bonds6

About [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate (PubChem CID 7866102) has the molecular formula C17H12N4O6 and a molecular weight of 368.31 g/mol. Its IUPAC name is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate
PubChem CID7866102
Molecular FormulaC17H12N4O6
Molecular Weight368.31 g/mol
Exact Mass368.08
IUPAC Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H12N4O6/c22-14(10-26-16(23)12-7-4-8-13(9-12)21(24)25)18-17-20-19-15(27-17)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,20,22)
InChIKeyFSWZZCCNHXHSCR-UHFFFAOYSA-N
XLogP2.44
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833922
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 4-chlorobenzoate
CID 7797205
2-naphthalen-2-yloxy-N-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 8891819
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2S)-2-benzamidopropanoate
CID 7571891
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-methylpropanoate
CID 7782402
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726729
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 18077291
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3,3-dimethylbutanoate
CID 7950761
2-(2-cyanophenoxy)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 7433407

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate (CID 7866102) is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate?
The InChIKey is FSWZZCCNHXHSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O6/c22-14(10-26-16(23)12-7-4-8-13(9-12)21(24)25)18-17-20-19-15(27-17)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,20,22).
What are the key properties of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate?
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate has a molecular weight of 368.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate is sourced from PubChem (CID 7866102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).