1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol

C10H11N3O4S — CID 114033391

IUPAC1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
SMILESCCCC(O)c1noc(-c2ccc([N+](=O)[O-])s2)n1
InChIInChI=1S/C10H11N3O4S/c1-2-3-6(14)9-11-10(17-12-9)7-4-5-8(18-7)13(15)16/h4-6,14H,2-3H2,1H3
InChIKeyXQUCNYUKDNNENJ-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.54
Rot. Bonds5

About 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol

1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol (PubChem CID 114033391) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
PubChem CID114033391
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
SMILESCCCC(O)c1noc(-c2ccc([N+](=O)[O-])s2)n1
InChIInChI=1S/C10H11N3O4S/c1-2-3-6(14)9-11-10(17-12-9)7-4-5-8(18-7)13(15)16/h4-6,14H,2-3H2,1H3
InChIKeyXQUCNYUKDNNENJ-UHFFFAOYSA-N
XLogP2.54
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096517
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 113443207
1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859392
1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096543
1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096524
1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 62278430
1-[5-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096494
1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)butan-1-ol
CID 103096497
1-[5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096579
1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 113443214
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 104704277
1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 104704260

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The IUPAC name of 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol (CID 114033391) is 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The canonical SMILES for 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol is CCCC(O)c1noc(-c2ccc([N+](=O)[O-])s2)n1.
What is the InChIKey of 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The InChIKey is XQUCNYUKDNNENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-2-3-6(14)9-11-10(17-12-9)7-4-5-8(18-7)13(15)16/h4-6,14H,2-3H2,1H3.
What are the key properties of 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol has a molecular weight of 269.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol is sourced from PubChem (CID 114033391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).