ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate

C7H10ClN3O3 — CID 118374926

IUPACethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CCNCl)o1
InChIInChI=1S/C7H10ClN3O3/c1-2-13-7(12)6-11-10-5(14-6)3-4-9-8/h9H,2-4H2,1H3
InChIKeyVZIAJXOEPODHBC-UHFFFAOYSA-N
MW219.63 g/mol
LogP0.53
Rot. Bonds5

About ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 118374926) has the molecular formula C7H10ClN3O3 and a molecular weight of 219.63 g/mol. Its IUPAC name is ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID118374926
Molecular FormulaC7H10ClN3O3
Molecular Weight219.63 g/mol
Exact Mass219.04
IUPAC Nameethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CCNCl)o1
InChIInChI=1S/C7H10ClN3O3/c1-2-13-7(12)6-11-10-5(14-6)3-4-9-8/h9H,2-4H2,1H3
InChIKeyVZIAJXOEPODHBC-UHFFFAOYSA-N
XLogP0.53
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
CID 131969481
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960778
ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
CID 112619344
ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619358
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 46856489
ethyl N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 110320280
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
ethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619354
ethyl 5-[(Z)-2-(methylamino)-3-(2-methylidenehydrazinyl)prop-2-enyl]-1,3,4-oxadiazole-2-carboxylate
CID 139498712
methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619032
ethyl 5-[(2,6-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619256

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate (CID 118374926) is ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(CCNCl)o1.
What is the InChIKey of ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is VZIAJXOEPODHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O3/c1-2-13-7(12)6-11-10-5(14-6)3-4-9-8/h9H,2-4H2,1H3.
What are the key properties of ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 219.63 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 118374926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).