1-pyridin-3-ylhept-6-yn-3-one

C12H13NO — CID 105100705

IUPAC1-pyridin-3-ylhept-6-yn-3-one
SMILESC#CCCC(=O)CCc1cccnc1
InChIInChI=1S/C12H13NO/c1-2-3-6-12(14)8-7-11-5-4-9-13-10-11/h1,4-5,9-10H,3,6-8H2
InChIKeyOSQILOFYGXCXAS-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.00
Rot. Bonds5

About 1-pyridin-3-ylhept-6-yn-3-one

1-pyridin-3-ylhept-6-yn-3-one (PubChem CID 105100705) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-pyridin-3-ylhept-6-yn-3-one.

Molecular Properties

Compound Name1-pyridin-3-ylhept-6-yn-3-one
PubChem CID105100705
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-pyridin-3-ylhept-6-yn-3-one
SMILESC#CCCC(=O)CCc1cccnc1
InChIInChI=1S/C12H13NO/c1-2-3-6-12(14)8-7-11-5-4-9-13-10-11/h1,4-5,9-10H,3,6-8H2
InChIKeyOSQILOFYGXCXAS-UHFFFAOYSA-N
XLogP2.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
1-pyridin-3-ylpent-4-yn-2-one
CID 62551536
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
5-methyl-1-pyridin-3-ylheptan-3-one
CID 105091617
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
CID 129453005
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylhept-6-yn-3-one?
The IUPAC name of 1-pyridin-3-ylhept-6-yn-3-one (CID 105100705) is 1-pyridin-3-ylhept-6-yn-3-one.
What is the SMILES notation for 1-pyridin-3-ylhept-6-yn-3-one?
The canonical SMILES for 1-pyridin-3-ylhept-6-yn-3-one is C#CCCC(=O)CCc1cccnc1.
What is the InChIKey of 1-pyridin-3-ylhept-6-yn-3-one?
The InChIKey is OSQILOFYGXCXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-3-6-12(14)8-7-11-5-4-9-13-10-11/h1,4-5,9-10H,3,6-8H2.
What are the key properties of 1-pyridin-3-ylhept-6-yn-3-one?
1-pyridin-3-ylhept-6-yn-3-one has a molecular weight of 187.24 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylhept-6-yn-3-one is sourced from PubChem (CID 105100705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).