ethene;1-pyridin-3-ylbut-3-yn-2-one

C11H11NO — CID 143759545

IUPACethene;1-pyridin-3-ylbut-3-yn-2-one
SMILESC#CC(=O)Cc1cccnc1.C=C
InChIInChI=1S/C9H7NO.C2H4/c1-2-9(11)6-8-4-3-5-10-7-8;1-2/h1,3-5,7H,6H2;1-2H2
InChIKeyHNBNOBSVOSNHTL-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.63
Rot. Bonds2

About ethene;1-pyridin-3-ylbut-3-yn-2-one

ethene;1-pyridin-3-ylbut-3-yn-2-one (PubChem CID 143759545) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is ethene;1-pyridin-3-ylbut-3-yn-2-one.

Molecular Properties

Compound Nameethene;1-pyridin-3-ylbut-3-yn-2-one
PubChem CID143759545
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Nameethene;1-pyridin-3-ylbut-3-yn-2-one
SMILESC#CC(=O)Cc1cccnc1.C=C
InChIInChI=1S/C9H7NO.C2H4/c1-2-9(11)6-8-4-3-5-10-7-8;1-2/h1,3-5,7H,6H2;1-2H2
InChIKeyHNBNOBSVOSNHTL-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-3-ylpent-4-yn-2-one
CID 62551536
CID 66868100
CID 66868100
2-pyridin-3-ylacetyl chloride
CID 14697475
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
CID 44818466
3-pyridin-3-yl-2-sulfanylidenepropanoic acid
CID 7376223
2-pyridin-3-yl-1-pyrimidin-5-ylethanone
CID 62553059
pyridin-3-yl 2-pyridin-3-ylacetate
CID 142079829
1-(3-bicyclo[3.1.0]hexanyl)-2-pyridin-3-ylethanone
CID 115799097
5-methyl-1-pyridin-3-ylhex-5-en-2-one
CID 114473524
1-pyridin-3-ylhept-6-yn-3-one
CID 105100705
4-methyl-1-pyridin-3-ylpentan-2-one
CID 12999593

Frequently Asked Questions

What is the IUPAC name of ethene;1-pyridin-3-ylbut-3-yn-2-one?
The IUPAC name of ethene;1-pyridin-3-ylbut-3-yn-2-one (CID 143759545) is ethene;1-pyridin-3-ylbut-3-yn-2-one.
What is the SMILES notation for ethene;1-pyridin-3-ylbut-3-yn-2-one?
The canonical SMILES for ethene;1-pyridin-3-ylbut-3-yn-2-one is C#CC(=O)Cc1cccnc1.C=C.
What is the InChIKey of ethene;1-pyridin-3-ylbut-3-yn-2-one?
The InChIKey is HNBNOBSVOSNHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C2H4/c1-2-9(11)6-8-4-3-5-10-7-8;1-2/h1,3-5,7H,6H2;1-2H2.
What are the key properties of ethene;1-pyridin-3-ylbut-3-yn-2-one?
ethene;1-pyridin-3-ylbut-3-yn-2-one has a molecular weight of 173.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1-pyridin-3-ylbut-3-yn-2-one is sourced from PubChem (CID 143759545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).