3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one

C14H16ClN3O2 — CID 62929174

IUPAC3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(Oc2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C14H16ClN3O2/c1-9(2)8-18-6-5-17-13(14(18)19)20-10-3-4-12(16)11(15)7-10/h3-7,9H,8,16H2,1-2H3
InChIKeyZWSHGTFJEJJNKK-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.93
Rot. Bonds4

About 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one

3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 62929174) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one
PubChem CID62929174
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(Oc2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C14H16ClN3O2/c1-9(2)8-18-6-5-17-13(14(18)19)20-10-3-4-12(16)11(15)7-10/h3-7,9H,8,16H2,1-2H3
InChIKeyZWSHGTFJEJJNKK-UHFFFAOYSA-N
XLogP2.93
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one (CID 62929174) is 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(Oc2ccc(N)c(Cl)c2)c1=O.
What is the InChIKey of 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is ZWSHGTFJEJJNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-9(2)8-18-6-5-17-13(14(18)19)20-10-3-4-12(16)11(15)7-10/h3-7,9H,8,16H2,1-2H3.
What are the key properties of 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one?
3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 293.75 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-chlorophenoxy)-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 62929174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).