(4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone

C13H18N2O — CID 65390403

IUPAC(4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone
SMILESCC1(C)CCC(C(=O)c2cnccn2)CC1
InChIInChI=1S/C13H18N2O/c1-13(2)5-3-10(4-6-13)12(16)11-9-14-7-8-15-11/h7-10H,3-6H2,1-2H3
InChIKeyYPGHLCSTBPBBHA-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.88
Rot. Bonds2

About (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone

(4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone (PubChem CID 65390403) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone
PubChem CID65390403
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone
SMILESCC1(C)CCC(C(=O)c2cnccn2)CC1
InChIInChI=1S/C13H18N2O/c1-13(2)5-3-10(4-6-13)12(16)11-9-14-7-8-15-11/h7-10H,3-6H2,1-2H3
InChIKeyYPGHLCSTBPBBHA-UHFFFAOYSA-N
XLogP2.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylcyclohexyl)-pyrazin-2-ylmethanone
CID 63969012
N-(4,4-dimethylcyclohexyl)pyrazine-2-carboxamide
CID 130233496
pyrazin-2-yl-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 114973069
pyrazin-2-yl(thiolan-3-yl)methanone
CID 105101277
pyrazin-2-yl(pyrrolidin-3-yl)methanone
CID 116568351
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone
CID 171937495
cyclopropyl-(5-methylpyrazin-2-yl)methanone
CID 118508128
(3-methylpiperidin-4-yl)-pyrazin-2-ylmethanone
CID 130516301
N-(4-methyloxan-4-yl)pyrazine-2-carboxamide
CID 138992437
1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone
CID 79969896
N'-(cyclopropanecarbonyl)pyrazine-2-carbohydrazide
CID 34260535
[2-(aminomethyl)cyclohexyl]-pyrazin-2-ylmethanone
CID 116584640

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone?
The IUPAC name of (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone (CID 65390403) is (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone.
What is the SMILES notation for (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone?
The canonical SMILES for (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone is CC1(C)CCC(C(=O)c2cnccn2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone?
The InChIKey is YPGHLCSTBPBBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2)5-3-10(4-6-13)12(16)11-9-14-7-8-15-11/h7-10H,3-6H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone?
(4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone has a molecular weight of 218.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone is sourced from PubChem (CID 65390403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).