methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate

C9H8N2O3 — CID 119087297

IUPACmethyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(C)on1
InChIInChI=1S/C9H8N2O3/c1-6-3-8(11-14-6)4-7(5-10)9(12)13-2/h3-4H,1-2H3/b7-4+
InChIKeyOXJJLIVALCCEGZ-QPJJXVBHSA-N
MW192.17 g/mol
LogP1.06
Rot. Bonds2

About methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate

methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate (PubChem CID 119087297) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate
PubChem CID119087297
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Namemethyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(C)on1
InChIInChI=1S/C9H8N2O3/c1-6-3-8(11-14-6)4-7(5-10)9(12)13-2/h3-4H,1-2H3/b7-4+
InChIKeyOXJJLIVALCCEGZ-QPJJXVBHSA-N
XLogP1.06
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate (CID 119087297) is methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1cc(C)on1.
What is the InChIKey of methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate?
The InChIKey is OXJJLIVALCCEGZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-6-3-8(11-14-6)4-7(5-10)9(12)13-2/h3-4H,1-2H3/b7-4+.
What are the key properties of methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate has a molecular weight of 192.17 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate is sourced from PubChem (CID 119087297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).