1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C16H11Cl2N3O4 — CID 127027461

IUPAC1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O4/c1-9(22)20-16(11-4-7-13(17)14(18)8-11)25-15(19-20)10-2-5-12(6-3-10)21(23)24/h2-8,16H,1H3/t16-/m0/s1
InChIKeyRCEVUDNEPLSFBC-INIZCTEOSA-N
MW380.19 g/mol
LogP4.14
Rot. Bonds3

About 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 127027461) has the molecular formula C16H11Cl2N3O4 and a molecular weight of 380.19 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID127027461
Molecular FormulaC16H11Cl2N3O4
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O4/c1-9(22)20-16(11-4-7-13(17)14(18)8-11)25-15(19-20)10-2-5-12(6-3-10)21(23)24/h2-8,16H,1H3/t16-/m0/s1
InChIKeyRCEVUDNEPLSFBC-INIZCTEOSA-N
XLogP4.14
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 127027461) is 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is RCEVUDNEPLSFBC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H11Cl2N3O4/c1-9(22)20-16(11-4-7-13(17)14(18)8-11)25-15(19-20)10-2-5-12(6-3-10)21(23)24/h2-8,16H,1H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 380.19 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 127027461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).