tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate

C13H16N2O3 — CID 5365155

IUPACtert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate
SMILESCC1=C(C)/C(=C(/C#N)C(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C13H16N2O3/c1-7-8(2)11(16)15-10(7)9(6-14)12(17)18-13(3,4)5/h1-5H3,(H,15,16)/b10-9+
InChIKeyHEOKXUSLALVFKM-MDZDMXLPSA-N
MW248.28 g/mol
LogP1.57
Rot. Bonds1

About tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate

tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate (PubChem CID 5365155) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate
PubChem CID5365155
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nametert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate
SMILESCC1=C(C)/C(=C(/C#N)C(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C13H16N2O3/c1-7-8(2)11(16)15-10(7)9(6-14)12(17)18-13(3,4)5/h1-5H3,(H,15,16)/b10-9+
InChIKeyHEOKXUSLALVFKM-MDZDMXLPSA-N
XLogP1.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate?
The IUPAC name of tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate (CID 5365155) is tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate.
What is the SMILES notation for tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate?
The canonical SMILES for tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate is CC1=C(C)/C(=C(/C#N)C(=O)OC(C)(C)C)NC1=O.
What is the InChIKey of tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate?
The InChIKey is HEOKXUSLALVFKM-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7-8(2)11(16)15-10(7)9(6-14)12(17)18-13(3,4)5/h1-5H3,(H,15,16)/b10-9+.
What are the key properties of tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate?
tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate has a molecular weight of 248.28 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate is sourced from PubChem (CID 5365155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).