2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one

C14H15N3O4 — CID 63561053

IUPAC2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(-c2cc([N+](=O)[O-])ccc2C)no1
InChIInChI=1S/C14H15N3O4/c1-4-12(18)9(3)14-15-13(16-21-14)11-7-10(17(19)20)6-5-8(11)2/h5-7,9H,4H2,1-3H3
InChIKeyGTYZIZDWVNWSQC-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.04
Rot. Bonds5

About 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one

2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (PubChem CID 63561053) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
PubChem CID63561053
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(-c2cc([N+](=O)[O-])ccc2C)no1
InChIInChI=1S/C14H15N3O4/c1-4-12(18)9(3)14-15-13(16-21-14)11-7-10(17(19)20)6-5-8(11)2/h5-7,9H,4H2,1-3H3
InChIKeyGTYZIZDWVNWSQC-UHFFFAOYSA-N
XLogP3.04
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
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

3-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346286
3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345612
3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55096432
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 62099503
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 104807574
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561813
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The IUPAC name of 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (CID 63561053) is 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The canonical SMILES for 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is CCC(=O)C(C)c1nc(-c2cc([N+](=O)[O-])ccc2C)no1.
What is the InChIKey of 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The InChIKey is GTYZIZDWVNWSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-4-12(18)9(3)14-15-13(16-21-14)11-7-10(17(19)20)6-5-8(11)2/h5-7,9H,4H2,1-3H3.
What are the key properties of 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one has a molecular weight of 289.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is sourced from PubChem (CID 63561053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).