[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate

C18H12N4O5 — CID 7699190

IUPAC[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
SMILESC[C@H](OC(=O)c1ccc(C#N)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H12N4O5/c1-11(26-18(23)14-4-2-12(10-19)3-5-14)16-20-21-17(27-16)13-6-8-15(9-7-13)22(24)25/h2-9,11H,1H3/t11-/m0/s1
InChIKeyLKSWDPFLXJFCHQ-NSHDSACASA-N
MW364.32 g/mol
LogP3.43
Rot. Bonds5

About [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate (PubChem CID 7699190) has the molecular formula C18H12N4O5 and a molecular weight of 364.32 g/mol. Its IUPAC name is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
PubChem CID7699190
Molecular FormulaC18H12N4O5
Molecular Weight364.32 g/mol
Exact Mass364.08
IUPAC Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
SMILESC[C@H](OC(=O)c1ccc(C#N)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H12N4O5/c1-11(26-18(23)14-4-2-12(10-19)3-5-14)16-20-21-17(27-16)13-6-8-15(9-7-13)22(24)25/h2-9,11H,1H3/t11-/m0/s1
InChIKeyLKSWDPFLXJFCHQ-NSHDSACASA-N
XLogP3.43
TPSA132.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
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

[(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] 3,4-dimethylbenzoate
CID 7700900
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8636146
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate
CID 45353761
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-amino-4-chlorobenzoate
CID 40763008
[(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-methoxybenzoate
CID 9414550
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 45281758
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate?
The IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate (CID 7699190) is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate.
What is the SMILES notation for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate?
The canonical SMILES for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate is C[C@H](OC(=O)c1ccc(C#N)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate?
The InChIKey is LKSWDPFLXJFCHQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H12N4O5/c1-11(26-18(23)14-4-2-12(10-19)3-5-14)16-20-21-17(27-16)13-6-8-15(9-7-13)22(24)25/h2-9,11H,1H3/t11-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate?
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate has a molecular weight of 364.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate is sourced from PubChem (CID 7699190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).