3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione

C14H13NO3 — CID 58332847

IUPAC3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione
SMILESO=C(c1cccnc1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C14H13NO3/c16-12-8-3-4-9(6-8)13(17)11(12)14(18)10-2-1-5-15-7-10/h1-2,5,7-9,11H,3-4,6H2
InChIKeyIPJMJLSGEHCUDJ-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.45
Rot. Bonds2

About 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione

3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione (PubChem CID 58332847) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione
PubChem CID58332847
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione
SMILESO=C(c1cccnc1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C14H13NO3/c16-12-8-3-4-9(6-8)13(17)11(12)14(18)10-2-1-5-15-7-10/h1-2,5,7-9,11H,3-4,6H2
InChIKeyIPJMJLSGEHCUDJ-UHFFFAOYSA-N
XLogP1.45
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylcyclopentyl)-pyridin-3-ylmethanone
CID 65402744
oxan-4-yl(pyridin-3-yl)methanone
CID 11321445
piperidin-4-yl(pyridin-3-yl)methanone;hydrochloride
CID 46736476
(4-oxo-1-adamantyl) pyridine-3-carboxylate
CID 14494833
(3-methyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
CID 115385690
N,N-dimethylpyridine-3-carboxamide;ethane
CID 142562125
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
pyridin-3-yl(1,2,3,4-tetrahydropyridin-2-yl)methanone
CID 141122690
pyridin-3-yl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105081172
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
piperidin-3-yl(pyridin-3-yl)methanone;dihydrochloride
CID 73012650
pyridin-3-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549767

Frequently Asked Questions

What is the IUPAC name of 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione (CID 58332847) is 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione is O=C(c1cccnc1)C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is IPJMJLSGEHCUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-12-8-3-4-9(6-8)13(17)11(12)14(18)10-2-1-5-15-7-10/h1-2,5,7-9,11H,3-4,6H2.
What are the key properties of 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione?
3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 243.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 58332847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).