1-hept-6-ynylpyridin-2-one

C12H15NO — CID 101440080

IUPAC1-hept-6-ynylpyridin-2-one
SMILESC#CCCCCCn1ccccc1=O
InChIInChI=1S/C12H15NO/c1-2-3-4-5-7-10-13-11-8-6-9-12(13)14/h1,6,8-9,11H,3-5,7,10H2
InChIKeyASMFLUHZTHUPCK-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.04
Rot. Bonds5

About 1-hept-6-ynylpyridin-2-one

1-hept-6-ynylpyridin-2-one (PubChem CID 101440080) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-hept-6-ynylpyridin-2-one.

Molecular Properties

Compound Name1-hept-6-ynylpyridin-2-one
PubChem CID101440080
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-hept-6-ynylpyridin-2-one
SMILESC#CCCCCCn1ccccc1=O
InChIInChI=1S/C12H15NO/c1-2-3-4-5-7-10-13-11-8-6-9-12(13)14/h1,6,8-9,11H,3-5,7,10H2
InChIKeyASMFLUHZTHUPCK-UHFFFAOYSA-N
XLogP2.04
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hept-6-ynylpyridin-2-one?
The IUPAC name of 1-hept-6-ynylpyridin-2-one (CID 101440080) is 1-hept-6-ynylpyridin-2-one.
What is the SMILES notation for 1-hept-6-ynylpyridin-2-one?
The canonical SMILES for 1-hept-6-ynylpyridin-2-one is C#CCCCCCn1ccccc1=O.
What is the InChIKey of 1-hept-6-ynylpyridin-2-one?
The InChIKey is ASMFLUHZTHUPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-3-4-5-7-10-13-11-8-6-9-12(13)14/h1,6,8-9,11H,3-5,7,10H2.
What are the key properties of 1-hept-6-ynylpyridin-2-one?
1-hept-6-ynylpyridin-2-one has a molecular weight of 189.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-ynylpyridin-2-one is sourced from PubChem (CID 101440080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).