4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

C14H15N3O3 — CID 53290071

IUPAC4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCN(Cc1c([O-])on[n+]1-c1ccccc1)C(=O)C1CC1
InChIInChI=1S/C14H15N3O3/c1-16(13(18)10-7-8-10)9-12-14(19)20-15-17(12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyHHVCLSAXTFMBGX-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.39
Rot. Bonds4

About 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53290071) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53290071
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCN(Cc1c([O-])on[n+]1-c1ccccc1)C(=O)C1CC1
InChIInChI=1S/C14H15N3O3/c1-16(13(18)10-7-8-10)9-12-14(19)20-15-17(12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyHHVCLSAXTFMBGX-UHFFFAOYSA-N
XLogP0.39
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289855
4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate
CID 13270285
N-[(4-ethylphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630877
N-benzyl-N-methylpiperidine-4-carboxamide
CID 5103038
4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 115165548
1-N,4-N-dibenzyl-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109147881
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
4-N-benzyl-4-N-methyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148278
N-methyl-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanecarboxamide
CID 134792878
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672844
4-amino-N-methyl-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 54928756

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53290071) is 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is CN(Cc1c([O-])on[n+]1-c1ccccc1)C(=O)C1CC1.
What is the InChIKey of 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is HHVCLSAXTFMBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-16(13(18)10-7-8-10)9-12-14(19)20-15-17(12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 273.29 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).