1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone

C12H17NO — CID 89468972

IUPAC1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC=C/C=C\C1=C(C)CCN(C(C)=O)C1
InChIInChI=1S/C12H17NO/c1-4-5-6-12-9-13(11(3)14)8-7-10(12)2/h4-6H,1,7-9H2,2-3H3/b6-5-
InChIKeyKKMFBXJPRFJYIB-WAYWQWQTSA-N
MW191.27 g/mol
LogP2.30
Rot. Bonds2

About 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 89468972) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID89468972
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC=C/C=C\C1=C(C)CCN(C(C)=O)C1
InChIInChI=1S/C12H17NO/c1-4-5-6-12-9-13(11(3)14)8-7-10(12)2/h4-6H,1,7-9H2,2-3H3/b6-5-
InChIKeyKKMFBXJPRFJYIB-WAYWQWQTSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 89468972) is 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone is C=C/C=C\C1=C(C)CCN(C(C)=O)C1.
What is the InChIKey of 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is KKMFBXJPRFJYIB-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-5-6-12-9-13(11(3)14)8-7-10(12)2/h4-6H,1,7-9H2,2-3H3/b6-5-.
What are the key properties of 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 191.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 89468972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).