(Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one

C10H11NO — CID 118346777

IUPAC(Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C\c1ccnc(C)c1
InChIInChI=1S/C10H11NO/c1-8-7-10(5-6-11-8)4-3-9(2)12/h3-7H,1-2H3/b4-3-
InChIKeyJSVDYGUHRLUAEZ-ARJAWSKDSA-N
MW161.20 g/mol
LogP1.99
Rot. Bonds2

About (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one

(Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one (PubChem CID 118346777) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one
PubChem CID118346777
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C\c1ccnc(C)c1
InChIInChI=1S/C10H11NO/c1-8-7-10(5-6-11-8)4-3-9(2)12/h3-7H,1-2H3/b4-3-
InChIKeyJSVDYGUHRLUAEZ-ARJAWSKDSA-N
XLogP1.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.99
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 (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one?
The IUPAC name of (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one (CID 118346777) is (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one is CC(=O)/C=C\c1ccnc(C)c1.
What is the InChIKey of (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one?
The InChIKey is JSVDYGUHRLUAEZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H11NO/c1-8-7-10(5-6-11-8)4-3-9(2)12/h3-7H,1-2H3/b4-3-.
What are the key properties of (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one?
(Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one has a molecular weight of 161.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 118346777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).