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

C13H13N3O4 — CID 63349196

IUPAC2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccccc1-c1noc(C2CCCC2O)n1
InChIInChI=1S/C13H13N3O4/c17-11-7-3-5-9(11)13-14-12(15-20-13)8-4-1-2-6-10(8)16(18)19/h1-2,4,6,9,11,17H,3,5,7H2
InChIKeyDMDNVMACSNUPAV-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.27
Rot. Bonds3

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

2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol (PubChem CID 63349196) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
PubChem CID63349196
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccccc1-c1noc(C2CCCC2O)n1
InChIInChI=1S/C13H13N3O4/c17-11-7-3-5-9(11)13-14-12(15-20-13)8-4-1-2-6-10(8)16(18)19/h1-2,4,6,9,11,17H,3,5,7H2
InChIKeyDMDNVMACSNUPAV-UHFFFAOYSA-N
XLogP2.27
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.27
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

5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
CID 79371049
3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914897
5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
CID 107070898
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191782
1-cyclopropyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 64668290
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
2-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 103445445
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 103399802
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 107541022
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]cyclohexan-1-ol
CID 81282222

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol?
The IUPAC name of 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol (CID 63349196) is 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol.
What is the SMILES notation for 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol?
The canonical SMILES for 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol is O=[N+]([O-])c1ccccc1-c1noc(C2CCCC2O)n1.
What is the InChIKey of 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol?
The InChIKey is DMDNVMACSNUPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-11-7-3-5-9(11)13-14-12(15-20-13)8-4-1-2-6-10(8)16(18)19/h1-2,4,6,9,11,17H,3,5,7H2.
What are the key properties of 2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol?
2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol has a molecular weight of 275.26 g/mol, XLogP of 2.27, 3 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]cyclopentan-1-ol is sourced from PubChem (CID 63349196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).