4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate

C12H12N4O3 — CID 13270285

IUPAC4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESCN(C)/C=N/C(=O)c1c([O-])on[n+]1-c1ccccc1
InChIInChI=1S/C12H12N4O3/c1-15(2)8-13-11(17)10-12(18)19-14-16(10)9-6-4-3-5-7-9/h3-8H,1-2H3/b13-8+
InChIKeyNHIIZSRPPOBJMG-MDWZMJQESA-N
MW260.25 g/mol
LogP-0.25
Rot. Bonds3

About 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate

4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 13270285) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate
PubChem CID13270285
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESCN(C)/C=N/C(=O)c1c([O-])on[n+]1-c1ccccc1
InChIInChI=1S/C12H12N4O3/c1-15(2)8-13-11(17)10-12(18)19-14-16(10)9-6-4-3-5-7-9/h3-8H,1-2H3/b13-8+
InChIKeyNHIIZSRPPOBJMG-MDWZMJQESA-N
XLogP-0.25
TPSA85.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate (CID 13270285) is 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate is CN(C)/C=N/C(=O)c1c([O-])on[n+]1-c1ccccc1.
What is the InChIKey of 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is NHIIZSRPPOBJMG-MDWZMJQESA-N. The full InChI is InChI=1S/C12H12N4O3/c1-15(2)8-13-11(17)10-12(18)19-14-16(10)9-6-4-3-5-7-9/h3-8H,1-2H3/b13-8+.
What are the key properties of 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate?
4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 260.25 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 13270285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).