1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate

C19H13N5O5 — CID 45353761

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nccnc2c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H13N5O5/c1-11(28-19(25)13-4-7-15-16(10-13)21-9-8-20-15)17-22-23-18(29-17)12-2-5-14(6-3-12)24(26)27/h2-11H,1H3
InChIKeyKYHIPOPICZWTHK-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.51
Rot. Bonds5

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate (PubChem CID 45353761) has the molecular formula C19H13N5O5 and a molecular weight of 391.34 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate
PubChem CID45353761
Molecular FormulaC19H13N5O5
Molecular Weight391.34 g/mol
Exact Mass391.09
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nccnc2c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H13N5O5/c1-11(28-19(25)13-4-7-15-16(10-13)21-9-8-20-15)17-22-23-18(29-17)12-2-5-14(6-3-12)24(26)27/h2-11H,1H3
InChIKeyKYHIPOPICZWTHK-UHFFFAOYSA-N
XLogP3.51
TPSA134.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
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

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-amino-4-chlorobenzoate
CID 40763008
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate
CID 55391402
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
CID 7699899
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-methyl-3-nitrobenzoate
CID 7629844
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 7604536
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate (CID 45353761) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate is CC(OC(=O)c1ccc2nccnc2c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate?
The InChIKey is KYHIPOPICZWTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O5/c1-11(28-19(25)13-4-7-15-16(10-13)21-9-8-20-15)17-22-23-18(29-17)12-2-5-14(6-3-12)24(26)27/h2-11H,1H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate has a molecular weight of 391.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate is sourced from PubChem (CID 45353761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).