ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate

C8H10N2O3 — CID 83764618

IUPACethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc(C)no1
InChIInChI=1S/C8H10N2O3/c1-3-12-8(11)5-4-7-9-6(2)10-13-7/h4-5H,3H2,1-2H3/b5-4+
InChIKeyBIJGHKBNUHRXKI-SNAWJCMRSA-N
MW182.18 g/mol
LogP0.95
Rot. Bonds3

About ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate

ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate (PubChem CID 83764618) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate
PubChem CID83764618
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Nameethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc(C)no1
InChIInChI=1S/C8H10N2O3/c1-3-12-8(11)5-4-7-9-6(2)10-13-7/h4-5H,3H2,1-2H3/b5-4+
InChIKeyBIJGHKBNUHRXKI-SNAWJCMRSA-N
XLogP0.95
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate (CID 83764618) is ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1nc(C)no1.
What is the InChIKey of ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate?
The InChIKey is BIJGHKBNUHRXKI-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-3-12-8(11)5-4-7-9-6(2)10-13-7/h4-5H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate?
ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate has a molecular weight of 182.18 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 83764618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).