ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate

C15H16ClN3O6 — CID 15422985

IUPACethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate
SMILESCCOC(=O)C(c1nc(-c2ccc(OC)cc2)no1)(C(C)Cl)[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O6/c1-4-24-14(20)15(9(2)16,19(21)22)13-17-12(18-25-13)10-5-7-11(23-3)8-6-10/h5-9H,4H2,1-3H3
InChIKeyJNZDGVNFRXISDL-UHFFFAOYSA-N
MW369.76 g/mol
LogP2.41
Rot. Bonds7

About ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate

ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate (PubChem CID 15422985) has the molecular formula C15H16ClN3O6 and a molecular weight of 369.76 g/mol. Its IUPAC name is ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate
PubChem CID15422985
Molecular FormulaC15H16ClN3O6
Molecular Weight369.76 g/mol
Exact Mass369.07
IUPAC Nameethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate
SMILESCCOC(=O)C(c1nc(-c2ccc(OC)cc2)no1)(C(C)Cl)[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O6/c1-4-24-14(20)15(9(2)16,19(21)22)13-17-12(18-25-13)10-5-7-11(23-3)8-6-10/h5-9H,4H2,1-3H3
InChIKeyJNZDGVNFRXISDL-UHFFFAOYSA-N
XLogP2.41
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole
CID 12015518
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79472004
ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79471494
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dipropylacetamide
CID 110416420
5-(3-fluoro-2,3-dimethylbutan-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 15526324
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
ethyl 2-ethyl-2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79471715
4-chloro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]benzamide
CID 134337628
N-ethyl-2-(4-methoxyphenyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8836273
2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 2991324
ethyl N-methoxy-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 153313569

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate?
The IUPAC name of ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate (CID 15422985) is ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate.
What is the SMILES notation for ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate?
The canonical SMILES for ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate is CCOC(=O)C(c1nc(-c2ccc(OC)cc2)no1)(C(C)Cl)[N+](=O)[O-].
What is the InChIKey of ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate?
The InChIKey is JNZDGVNFRXISDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O6/c1-4-24-14(20)15(9(2)16,19(21)22)13-17-12(18-25-13)10-5-7-11(23-3)8-6-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate?
ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate has a molecular weight of 369.76 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate is sourced from PubChem (CID 15422985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).