1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione

C17H19ClN2O2 — CID 163347017

IUPAC1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione
SMILESO=c1c(=O)n(-c2ccc(Cl)cc2)ccn1CC1CCCCC1
InChIInChI=1S/C17H19ClN2O2/c18-14-6-8-15(9-7-14)20-11-10-19(16(21)17(20)22)12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2
InChIKeyNNDUTUHUCYZDPH-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.23
Rot. Bonds3

About 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione

1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione (PubChem CID 163347017) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione
PubChem CID163347017
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione
SMILESO=c1c(=O)n(-c2ccc(Cl)cc2)ccn1CC1CCCCC1
InChIInChI=1S/C17H19ClN2O2/c18-14-6-8-15(9-7-14)20-11-10-19(16(21)17(20)22)12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2
InChIKeyNNDUTUHUCYZDPH-UHFFFAOYSA-N
XLogP3.23
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione (CID 163347017) is 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione is O=c1c(=O)n(-c2ccc(Cl)cc2)ccn1CC1CCCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione?
The InChIKey is NNDUTUHUCYZDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c18-14-6-8-15(9-7-14)20-11-10-19(16(21)17(20)22)12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2.
What are the key properties of 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione?
1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione has a molecular weight of 318.80 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(cyclohexylmethyl)pyrazine-2,3-dione is sourced from PubChem (CID 163347017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).