2-(pyridine-4-carbonyl)cyclohexan-1-one

C12H13NO2 — CID 10560075

IUPAC2-(pyridine-4-carbonyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)c1ccncc1
InChIInChI=1S/C12H13NO2/c14-11-4-2-1-3-10(11)12(15)9-5-7-13-8-6-9/h5-8,10H,1-4H2
InChIKeyNSTCBWTUKABFFO-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.02
Rot. Bonds2

About 2-(pyridine-4-carbonyl)cyclohexan-1-one

2-(pyridine-4-carbonyl)cyclohexan-1-one (PubChem CID 10560075) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(pyridine-4-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(pyridine-4-carbonyl)cyclohexan-1-one
PubChem CID10560075
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(pyridine-4-carbonyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)c1ccncc1
InChIInChI=1S/C12H13NO2/c14-11-4-2-1-3-10(11)12(15)9-5-7-13-8-6-9/h5-8,10H,1-4H2
InChIKeyNSTCBWTUKABFFO-UHFFFAOYSA-N
XLogP2.02
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.02
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

2-benzoylcyclotridecan-1-one
CID 101422484
2-(4-tert-butylbenzoyl)cyclohexan-1-one
CID 67133289
2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154
pyridin-4-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 55111214
1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one
CID 17389782
2-oxocyclodecane-1-carboxylic acid
CID 123244832
2-oxocyclohexane-1-carboxylic acid;zirconium
CID 175193773
(2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal
CID 89399237
2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one
CID 154083856
2-acetylcyclododecan-1-one
CID 4255606
1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
CID 154092902
3-benzoylazepan-2-one
CID 569544

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-4-carbonyl)cyclohexan-1-one?
The IUPAC name of 2-(pyridine-4-carbonyl)cyclohexan-1-one (CID 10560075) is 2-(pyridine-4-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 2-(pyridine-4-carbonyl)cyclohexan-1-one?
The canonical SMILES for 2-(pyridine-4-carbonyl)cyclohexan-1-one is O=C1CCCCC1C(=O)c1ccncc1.
What is the InChIKey of 2-(pyridine-4-carbonyl)cyclohexan-1-one?
The InChIKey is NSTCBWTUKABFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-11-4-2-1-3-10(11)12(15)9-5-7-13-8-6-9/h5-8,10H,1-4H2.
What are the key properties of 2-(pyridine-4-carbonyl)cyclohexan-1-one?
2-(pyridine-4-carbonyl)cyclohexan-1-one has a molecular weight of 203.24 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-4-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 10560075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).