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

C13H14N4O4 — CID 92686421

IUPAC2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14N4O4/c1-13(2,3)11(18)14-12-16-15-10(21-12)8-6-4-5-7-9(8)17(19)20/h4-7H,1-3H3,(H,14,16,18)
InChIKeyWFZRZTJQPSREEM-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.63
Rot. Bonds3

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

2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 92686421) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide
PubChem CID92686421
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14N4O4/c1-13(2,3)11(18)14-12-16-15-10(21-12)8-6-4-5-7-9(8)17(19)20/h4-7H,1-3H3,(H,14,16,18)
InChIKeyWFZRZTJQPSREEM-UHFFFAOYSA-N
XLogP2.63
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686399
4-fluoro-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686401
4-chloro-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 134909786
(E)-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 92686414
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484184
2-bromo-2-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 114327579
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 7294988
2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972415
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
CID 7295014

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide (CID 92686421) is 2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide is CC(C)(C)C(=O)Nc1nnc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide?
The InChIKey is WFZRZTJQPSREEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-13(2,3)11(18)14-12-16-15-10(21-12)8-6-4-5-7-9(8)17(19)20/h4-7H,1-3H3,(H,14,16,18).
What are the key properties of 2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 290.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 92686421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).