1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone

C12H13N3O4 — CID 3693335

IUPAC1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C12H13N3O4/c1-8(16)14-12(2,3)19-11(13-14)9-5-4-6-10(7-9)15(17)18/h4-7H,1-3H3
InChIKeyLZEQTOVZYQWNCU-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.87
Rot. Bonds2

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

1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 3693335) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID3693335
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C12H13N3O4/c1-8(16)14-12(2,3)19-11(13-14)9-5-4-6-10(7-9)15(17)18/h4-7H,1-3H3
InChIKeyLZEQTOVZYQWNCU-UHFFFAOYSA-N
XLogP1.87
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.87
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'}

Analyze 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 754981
CID 754981
CID 23659534
CID 23659534
CID 493134
CID 493134
CID 689170
CID 689170
CID 754982
CID 754982
CID 818584
CID 818584
CID 5296283
CID 5296283
CID 67418232
CID 67418232
CID 85878792
CID 85878792
CID 3684444
CID 3684444
CID 1511770
CID 1511770
CID 1511771
CID 1511771

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (CID 3693335) is 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)C.
What is the InChIKey of 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is LZEQTOVZYQWNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8(16)14-12(2,3)19-11(13-14)9-5-4-6-10(7-9)15(17)18/h4-7H,1-3H3.
What are the key properties of 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 263.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 3693335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).