1-(2H-pyridin-1-yl)butan-1-one

C9H13NO — CID 564396

IUPAC1-(2H-pyridin-1-yl)butan-1-one
SMILESCCCC(=O)N1C=CC=CC1
InChIInChI=1S/C9H13NO/c1-2-6-9(11)10-7-4-3-5-8-10/h3-5,7H,2,6,8H2,1H3
InChIKeyHNCCQMYKBLNGNU-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.70
Rot. Bonds2

About 1-(2H-pyridin-1-yl)butan-1-one

1-(2H-pyridin-1-yl)butan-1-one (PubChem CID 564396) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(2H-pyridin-1-yl)butan-1-one
PubChem CID564396
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(2H-pyridin-1-yl)butan-1-one
SMILESCCCC(=O)N1C=CC=CC1
InChIInChI=1S/C9H13NO/c1-2-6-9(11)10-7-4-3-5-8-10/h3-5,7H,2,6,8H2,1H3
InChIKeyHNCCQMYKBLNGNU-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-pyridin-1-yl)butan-1-one?
The IUPAC name of 1-(2H-pyridin-1-yl)butan-1-one (CID 564396) is 1-(2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for 1-(2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for 1-(2H-pyridin-1-yl)butan-1-one is CCCC(=O)N1C=CC=CC1.
What is the InChIKey of 1-(2H-pyridin-1-yl)butan-1-one?
The InChIKey is HNCCQMYKBLNGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-6-9(11)10-7-4-3-5-8-10/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 1-(2H-pyridin-1-yl)butan-1-one?
1-(2H-pyridin-1-yl)butan-1-one has a molecular weight of 151.21 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 564396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).