ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one

C13H17NO — CID 144882366

IUPACethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one
SMILESC=C(/C=c1/cnccc1=C)C(C)=O.CC
InChIInChI=1S/C11H11NO.C2H6/c1-8-4-5-12-7-11(8)6-9(2)10(3)13;1-2/h4-7H,1-2H2,3H3;1-2H3/b11-6-;
InChIKeyPEAXYLYNUZGKLY-AVHZNCSWSA-N
MW203.28 g/mol
LogP1.44
Rot. Bonds2

About ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one

ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one (PubChem CID 144882366) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one.

Molecular Properties

Compound Nameethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one
PubChem CID144882366
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Nameethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one
SMILESC=C(/C=c1/cnccc1=C)C(C)=O.CC
InChIInChI=1S/C11H11NO.C2H6/c1-8-4-5-12-7-11(8)6-9(2)10(3)13;1-2/h4-7H,1-2H2,3H3;1-2H3/b11-6-;
InChIKeyPEAXYLYNUZGKLY-AVHZNCSWSA-N
XLogP1.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one?
The IUPAC name of ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one (CID 144882366) is ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one.
What is the SMILES notation for ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one?
The canonical SMILES for ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one is C=C(/C=c1/cnccc1=C)C(C)=O.CC.
What is the InChIKey of ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one?
The InChIKey is PEAXYLYNUZGKLY-AVHZNCSWSA-N. The full InChI is InChI=1S/C11H11NO.C2H6/c1-8-4-5-12-7-11(8)6-9(2)10(3)13;1-2/h4-7H,1-2H2,3H3;1-2H3/b11-6-;.
What are the key properties of ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one?
ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one has a molecular weight of 203.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one is sourced from PubChem (CID 144882366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).