4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

C18H15N3O — CID 87183723

IUPAC4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#Cc1cn(-c2cc[nH]c(=O)c2)c(C)n1.Cc1cc2ccc1-2
InChIInChI=1S/C11H9N3O.C7H6/c1-3-9-7-14(8(2)13-9)10-4-5-12-11(15)6-10;1-5-4-6-2-3-7(5)6/h1,4-7H,2H3,(H,12,15);2-4H,1H3
InChIKeyLWDAWMKDQLMYJY-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.83
Rot. Bonds1

About 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 87183723) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Name4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID87183723
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#Cc1cn(-c2cc[nH]c(=O)c2)c(C)n1.Cc1cc2ccc1-2
InChIInChI=1S/C11H9N3O.C7H6/c1-3-9-7-14(8(2)13-9)10-4-5-12-11(15)6-10;1-5-4-6-2-3-7(5)6/h1,4-7H,2H3,(H,12,15);2-4H,1H3
InChIKeyLWDAWMKDQLMYJY-UHFFFAOYSA-N
XLogP2.83
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
CID 87183742
4-(4-methylnaphthalen-1-yl)-1H-pyridin-2-one
CID 53405287
6-tert-butyl-8-fluoro-2-[[3-methyl-4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]phthalazin-1-one
CID 129042037
4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]-1H-pyridin-2-one
CID 178078924
acetic acid;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
CID 70501688
4-[5-(4-fluorophenyl)-2-(2-methylphenyl)-1H-imidazol-4-yl]-1H-pyridin-2-one
CID 22574151
4-(8-methylimidazo[1,2-a]pyridin-5-yl)-1H-pyridin-2-one
CID 71091680
4-[3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1H-pyridin-2-one
CID 176747602
4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one
CID 158058201
4-(4-pyrazol-1-ylphenyl)-1H-pyridin-2-one
CID 139757385
ethane;bis(4-methyl-1H-pyridin-2-one)
CID 158231683
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1H-indol-6-yl)-3-methylphenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123941977

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (CID 87183723) is 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is C#Cc1cn(-c2cc[nH]c(=O)c2)c(C)n1.Cc1cc2ccc1-2.
What is the InChIKey of 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is LWDAWMKDQLMYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O.C7H6/c1-3-9-7-14(8(2)13-9)10-4-5-12-11(15)6-10;1-5-4-6-2-3-7(5)6/h1,4-7H,2H3,(H,12,15);2-4H,1H3.
What are the key properties of 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 289.34 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 87183723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).