2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide

C12H13ClN3O2+ — CID 53275535

IUPAC2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESO=C(CCl)Nc1c[n+](CCc2ccccc2)no1
InChIInChI=1S/C12H12ClN3O2/c13-8-11(17)14-12-9-16(15-18-12)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2/p+1
InChIKeyUHLIGCXJWVGCHY-UHFFFAOYSA-O
MW266.71 g/mol
LogP1.38
Rot. Bonds5

About 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide

2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53275535) has the molecular formula C12H13ClN3O2+ and a molecular weight of 266.71 g/mol. Its IUPAC name is 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
PubChem CID53275535
Molecular FormulaC12H13ClN3O2+
Molecular Weight266.71 g/mol
Exact Mass266.07
IUPAC Name2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESO=C(CCl)Nc1c[n+](CCc2ccccc2)no1
InChIInChI=1S/C12H12ClN3O2/c13-8-11(17)14-12-9-16(15-18-12)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2/p+1
InChIKeyUHLIGCXJWVGCHY-UHFFFAOYSA-O
XLogP1.38
TPSA59.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[(2,4-dichlorophenyl)methyl]oxadiazol-3-ium-5-yl]acetamide
CID 53275505
N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 73325404
2-chloro-N-[3-(2-methylphenyl)-1,2-oxazol-5-yl]acetamide
CID 91871887
N'-(2-chloroacetyl)-2-phenylacetohydrazide
CID 1133001
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
CID 107867522
3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 12945691
[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid
CID 14210110
2-chloro-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 2784737
2-chloro-N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]acetamide
CID 68854438
2-chloro-N-(5-phenyl-1,2,4-thiadiazol-3-yl)acetamide
CID 44669111
2-[(2-chloroacetyl)amino]-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 175945806
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide (CID 53275535) is 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide is O=C(CCl)Nc1c[n+](CCc2ccccc2)no1.
What is the InChIKey of 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide?
The InChIKey is UHLIGCXJWVGCHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12ClN3O2/c13-8-11(17)14-12-9-16(15-18-12)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2/p+1.
What are the key properties of 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide?
2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 266.71 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53275535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).