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

C11H11NO — CID 144882367

IUPAC3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one
SMILESC=C(/C=c1/cnccc1=C)C(C)=O
InChIInChI=1S/C11H11NO/c1-8-4-5-12-7-11(8)6-9(2)10(3)13/h4-7H,1-2H2,3H3/b11-6-
InChIKeyOZQXNZCIOYRRKA-WDZFZDKYSA-N
MW173.21 g/mol
LogP0.42
Rot. Bonds2

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

3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one (PubChem CID 144882367) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one
PubChem CID144882367
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one
SMILESC=C(/C=c1/cnccc1=C)C(C)=O
InChIInChI=1S/C11H11NO/c1-8-4-5-12-7-11(8)6-9(2)10(3)13/h4-7H,1-2H2,3H3/b11-6-
InChIKeyOZQXNZCIOYRRKA-WDZFZDKYSA-N
XLogP0.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.42
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 3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one?
The IUPAC name of 3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one (CID 144882367) is 3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one?
The canonical SMILES for 3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one is C=C(/C=c1/cnccc1=C)C(C)=O.
What is the InChIKey of 3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one?
The InChIKey is OZQXNZCIOYRRKA-WDZFZDKYSA-N. The full InChI is InChI=1S/C11H11NO/c1-8-4-5-12-7-11(8)6-9(2)10(3)13/h4-7H,1-2H2,3H3/b11-6-.
What are the key properties of 3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one?
3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one has a molecular weight of 173.21 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-methylidene-3-pyridinylidene)methyl]but-3-en-2-one is sourced from PubChem (CID 144882367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).