3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate

C14H17N3O3 — CID 12710352

IUPAC3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2CN2CCOCC2)cc1
InChIInChI=1S/C14H17N3O3/c1-11-2-4-12(5-3-11)17-13(14(18)20-15-17)10-16-6-8-19-9-7-16/h2-5H,6-10H2,1H3
InChIKeyDGXKPSWOBXAXDS-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.17
Rot. Bonds3

About 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate

3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate (PubChem CID 12710352) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate
PubChem CID12710352
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2CN2CCOCC2)cc1
InChIInChI=1S/C14H17N3O3/c1-11-2-4-12(5-3-11)17-13(14(18)20-15-17)10-16-6-8-19-9-7-16/h2-5H,6-10H2,1H3
InChIKeyDGXKPSWOBXAXDS-UHFFFAOYSA-N
XLogP0.17
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate (CID 12710352) is 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate is Cc1ccc(-[n+]2noc([O-])c2CN2CCOCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate?
The InChIKey is DGXKPSWOBXAXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-11-2-4-12(5-3-11)17-13(14(18)20-15-17)10-16-6-8-19-9-7-16/h2-5H,6-10H2,1H3.
What are the key properties of 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate?
3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate has a molecular weight of 275.31 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 12710352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).