4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one

C10H10N3O5+ — CID 100924188

IUPAC4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one
SMILESCC(O)c1c(=O)o[nH][n+]1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O5/c1-6(14)9-10(15)18-11-12(9)7-3-2-4-8(5-7)13(16)17/h2-6,14H,1H3/p+1
InChIKeyCSPJXWFQEMVITF-UHFFFAOYSA-O
MW252.21 g/mol
LogP0.21
Rot. Bonds3

About 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one

4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 100924188) has the molecular formula C10H10N3O5+ and a molecular weight of 252.21 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID100924188
Molecular FormulaC10H10N3O5+
Molecular Weight252.21 g/mol
Exact Mass252.06
IUPAC Name4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one
SMILESCC(O)c1c(=O)o[nH][n+]1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O5/c1-6(14)9-10(15)18-11-12(9)7-3-2-4-8(5-7)13(16)17/h2-6,14H,1H3/p+1
InChIKeyCSPJXWFQEMVITF-UHFFFAOYSA-O
XLogP0.21
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate
CID 100924190
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
CID 53289970
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
CID 118509958
1-[2-(3-nitrophenoxy)phenyl]ethanol
CID 54915432
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one (CID 100924188) is 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one is CC(O)c1c(=O)o[nH][n+]1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is CSPJXWFQEMVITF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N3O5/c1-6(14)9-10(15)18-11-12(9)7-3-2-4-8(5-7)13(16)17/h2-6,14H,1H3/p+1.
What are the key properties of 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 252.21 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)-3-(3-nitrophenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 100924188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).