3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one

C13H18N2O — CID 155727517

IUPAC3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one
SMILESC=Cn1ccc(C(C)(C)C(C)=O)c/c1=N\C
InChIInChI=1S/C13H18N2O/c1-6-15-8-7-11(9-12(15)14-5)13(3,4)10(2)16/h6-9H,1H2,2-5H3/b14-12+
InChIKeyZKFBWYSJQUYDEO-WYMLVPIESA-N
MW218.30 g/mol
LogP1.99
Rot. Bonds3

About 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one

3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one (PubChem CID 155727517) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one
PubChem CID155727517
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one
SMILESC=Cn1ccc(C(C)(C)C(C)=O)c/c1=N\C
InChIInChI=1S/C13H18N2O/c1-6-15-8-7-11(9-12(15)14-5)13(3,4)10(2)16/h6-9H,1H2,2-5H3/b14-12+
InChIKeyZKFBWYSJQUYDEO-WYMLVPIESA-N
XLogP1.99
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one?
The IUPAC name of 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one (CID 155727517) is 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one is C=Cn1ccc(C(C)(C)C(C)=O)c/c1=N\C.
What is the InChIKey of 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one?
The InChIKey is ZKFBWYSJQUYDEO-WYMLVPIESA-N. The full InChI is InChI=1S/C13H18N2O/c1-6-15-8-7-11(9-12(15)14-5)13(3,4)10(2)16/h6-9H,1H2,2-5H3/b14-12+.
What are the key properties of 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one?
3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one has a molecular weight of 218.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenyl-2-methylimino-4-pyridinyl)-3-methylbutan-2-one is sourced from PubChem (CID 155727517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).