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

C14H17N3O4 — CID 63345612

IUPAC1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1nc(-c2cc([N+](=O)[O-])ccc2C)no1
InChIInChI=1S/C14H17N3O4/c1-3-4-11(18)8-13-15-14(16-21-13)12-7-10(17(19)20)6-5-9(12)2/h5-7,11,18H,3-4,8H2,1-2H3
InChIKeyWGDQQPZQHZLSNH-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.66
Rot. Bonds6

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

1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (PubChem CID 63345612) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.

Molecular Properties

Compound Name1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
PubChem CID63345612
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1nc(-c2cc([N+](=O)[O-])ccc2C)no1
InChIInChI=1S/C14H17N3O4/c1-3-4-11(18)8-13-15-14(16-21-13)12-7-10(17(19)20)6-5-9(12)2/h5-7,11,18H,3-4,8H2,1-2H3
InChIKeyWGDQQPZQHZLSNH-UHFFFAOYSA-N
XLogP2.66
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.66
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

3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63352555
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 62099503
3-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346286
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55096432
1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 103084073
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561053
1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 112751732
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 107504625

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The IUPAC name of 1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (CID 63345612) is 1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.
What is the SMILES notation for 1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The canonical SMILES for 1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is CCCC(O)Cc1nc(-c2cc([N+](=O)[O-])ccc2C)no1.
What is the InChIKey of 1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The InChIKey is WGDQQPZQHZLSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-4-11(18)8-13-15-14(16-21-13)12-7-10(17(19)20)6-5-9(12)2/h5-7,11,18H,3-4,8H2,1-2H3.
What are the key properties of 1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol has a molecular weight of 291.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is sourced from PubChem (CID 63345612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).