4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one

C13H17NO — CID 165497054

IUPAC4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one
SMILESCC1(C)CCC(=O)CC1c1cccnc1
InChIInChI=1S/C13H17NO/c1-13(2)6-5-11(15)8-12(13)10-4-3-7-14-9-10/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyXWMNLZFUAFCSBW-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.94
Rot. Bonds1

About 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one

4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one (PubChem CID 165497054) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one
PubChem CID165497054
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one
SMILESCC1(C)CCC(=O)CC1c1cccnc1
InChIInChI=1S/C13H17NO/c1-13(2)6-5-11(15)8-12(13)10-4-3-7-14-9-10/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyXWMNLZFUAFCSBW-UHFFFAOYSA-N
XLogP2.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59265971
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CID 20559353
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CID 67052519
3-(1,3,3-trimethylpyrrolidin-2-yl)pyridine
CID 13292849
ethane;molecular hydrogen;3-pyridin-3-ylpiperidine-2,6-dione
CID 177198142
7-methyl-1,2-dipyridin-3-yl-2,7-diazaspiro[3.5]nonan-3-one
CID 59686108
1-methyl-2-pyridin-3-ylcyclopropane-1-carbonitrile
CID 116842082
(4S)-4-pyridin-3-yl-2,8-diazaspiro[4.5]decan-1-one
CID 101385535
6-chloro-6-(2,6-difluorophenyl)-5-pyridin-3-ylpiperidin-2-one
CID 142452969
1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one
CID 14767414
1-methyl-2-pyridin-3-yl-3,4-dihydro-2H-naphthalene-1-carbaldehyde
CID 11845488
3-[(1R,2R)-2-methylcyclopropyl]pyridine
CID 59474162

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one?
The IUPAC name of 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one (CID 165497054) is 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one.
What is the SMILES notation for 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one?
The canonical SMILES for 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one is CC1(C)CCC(=O)CC1c1cccnc1.
What is the InChIKey of 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one?
The InChIKey is XWMNLZFUAFCSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-13(2)6-5-11(15)8-12(13)10-4-3-7-14-9-10/h3-4,7,9,12H,5-6,8H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one?
4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one has a molecular weight of 203.29 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one is sourced from PubChem (CID 165497054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).