6-methyl-1-pyridin-3-ylheptane-3,5-dione

C13H17NO2 — CID 159181392

IUPAC6-methyl-1-pyridin-3-ylheptane-3,5-dione
SMILESCC(C)C(=O)CC(=O)CCc1cccnc1
InChIInChI=1S/C13H17NO2/c1-10(2)13(16)8-12(15)6-5-11-4-3-7-14-9-11/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyKMYBAAPHSQYFHN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.20
Rot. Bonds6

About 6-methyl-1-pyridin-3-ylheptane-3,5-dione

6-methyl-1-pyridin-3-ylheptane-3,5-dione (PubChem CID 159181392) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 6-methyl-1-pyridin-3-ylheptane-3,5-dione.

Molecular Properties

Compound Name6-methyl-1-pyridin-3-ylheptane-3,5-dione
PubChem CID159181392
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name6-methyl-1-pyridin-3-ylheptane-3,5-dione
SMILESCC(C)C(=O)CC(=O)CCc1cccnc1
InChIInChI=1S/C13H17NO2/c1-10(2)13(16)8-12(15)6-5-11-4-3-7-14-9-11/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyKMYBAAPHSQYFHN-UHFFFAOYSA-N
XLogP2.20
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-pyridin-3-ylheptan-3-one
CID 105091617
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
4-methyl-1-pyridin-3-ylheptan-3-one
CID 107891307
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen
CID 143466705
7-methyl-1-pyridin-3-yloctan-4-one
CID 70095682
N-(2-methylprop-1-enyl)-3-pyridin-3-ylpropanamide
CID 177435209
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-pyridin-3-ylheptane-3,5-dione?
The IUPAC name of 6-methyl-1-pyridin-3-ylheptane-3,5-dione (CID 159181392) is 6-methyl-1-pyridin-3-ylheptane-3,5-dione.
What is the SMILES notation for 6-methyl-1-pyridin-3-ylheptane-3,5-dione?
The canonical SMILES for 6-methyl-1-pyridin-3-ylheptane-3,5-dione is CC(C)C(=O)CC(=O)CCc1cccnc1.
What is the InChIKey of 6-methyl-1-pyridin-3-ylheptane-3,5-dione?
The InChIKey is KMYBAAPHSQYFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)13(16)8-12(15)6-5-11-4-3-7-14-9-11/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 6-methyl-1-pyridin-3-ylheptane-3,5-dione?
6-methyl-1-pyridin-3-ylheptane-3,5-dione has a molecular weight of 219.28 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-pyridin-3-ylheptane-3,5-dione is sourced from PubChem (CID 159181392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).