[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate

C18H15BrN4O7 — CID 92712878

IUPAC[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate
SMILESCOc1cc(C2=NN(C(C)=O)[C@H](c3cncc(Br)c3)O2)cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C18H15BrN4O7/c1-9(24)22-18(12-4-13(19)8-20-7-12)30-17(21-22)11-5-14(23(26)27)16(29-10(2)25)15(6-11)28-3/h4-8,18H,1-3H3/t18-/m0/s1
InChIKeyUADMVFIVSRSDJD-SFHVURJKSA-N
MW479.24 g/mol
LogP2.93
Rot. Bonds5

About [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate

[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate (PubChem CID 92712878) has the molecular formula C18H15BrN4O7 and a molecular weight of 479.24 g/mol. Its IUPAC name is [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate
PubChem CID92712878
Molecular FormulaC18H15BrN4O7
Molecular Weight479.24 g/mol
Exact Mass478.01
IUPAC Name[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate
SMILESCOc1cc(C2=NN(C(C)=O)[C@H](c3cncc(Br)c3)O2)cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C18H15BrN4O7/c1-9(24)22-18(12-4-13(19)8-20-7-12)30-17(21-22)11-5-14(23(26)27)16(29-10(2)25)15(6-11)28-3/h4-8,18H,1-3H3/t18-/m0/s1
InChIKeyUADMVFIVSRSDJD-SFHVURJKSA-N
XLogP2.93
TPSA133.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.24
LogP ≤ 52.93
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 41134614
1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712864
[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 92906148
1-[(2R)-5-(3-bromophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288023
1-[(2S)-5-(3-bromophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288021
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
1-[5-(5-bromo-3-pyridinyl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576891
1-[(2S)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288027
1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53004066
[2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate
CID 98222025
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate?
The IUPAC name of [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate (CID 92712878) is [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate.
What is the SMILES notation for [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate?
The canonical SMILES for [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate is COc1cc(C2=NN(C(C)=O)[C@H](c3cncc(Br)c3)O2)cc([N+](=O)[O-])c1OC(C)=O.
What is the InChIKey of [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate?
The InChIKey is UADMVFIVSRSDJD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15BrN4O7/c1-9(24)22-18(12-4-13(19)8-20-7-12)30-17(21-22)11-5-14(23(26)27)16(29-10(2)25)15(6-11)28-3/h4-8,18H,1-3H3/t18-/m0/s1.
What are the key properties of [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate?
[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate has a molecular weight of 479.24 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate is sourced from PubChem (CID 92712878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).