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

C13H15N3O4 — CID 63561059

IUPAC2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
SMILESCCC(O)C(C)c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H15N3O4/c1-3-11(17)8(2)13-14-12(15-20-13)9-6-4-5-7-10(9)16(18)19/h4-8,11,17H,3H2,1-2H3
InChIKeyJUTFUJVOGBMSKZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.52
Rot. Bonds5

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

2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol (PubChem CID 63561059) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol.

Molecular Properties

Compound Name2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
PubChem CID63561059
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
SMILESCCC(O)C(C)c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H15N3O4/c1-3-11(17)8(2)13-14-12(15-20-13)9-6-4-5-7-10(9)16(18)19/h4-8,11,17H,3H2,1-2H3
InChIKeyJUTFUJVOGBMSKZ-UHFFFAOYSA-N
XLogP2.52
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.52
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

4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344972
(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904122
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106524304
2-methoxy-2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109204
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 113453475
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 81282139
2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 55221114
5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847240
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 55220902
3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351213
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol?
The IUPAC name of 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol (CID 63561059) is 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol.
What is the SMILES notation for 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol?
The canonical SMILES for 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol is CCC(O)C(C)c1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol?
The InChIKey is JUTFUJVOGBMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-11(17)8(2)13-14-12(15-20-13)9-6-4-5-7-10(9)16(18)19/h4-8,11,17H,3H2,1-2H3.
What are the key properties of 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol?
2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol has a molecular weight of 277.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol is sourced from PubChem (CID 63561059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).