3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one

C13H13Cl2N3O2 — CID 107500907

IUPAC3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(Oc2cc(Cl)c(Cl)cc2N)c1=O
InChIInChI=1S/C13H13Cl2N3O2/c1-7(2)18-4-3-17-12(13(18)19)20-11-6-9(15)8(14)5-10(11)16/h3-7H,16H2,1-2H3
InChIKeyVSEXOQALOUVXRF-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.51
Rot. Bonds3

About 3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one

3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one (PubChem CID 107500907) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one
PubChem CID107500907
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(Oc2cc(Cl)c(Cl)cc2N)c1=O
InChIInChI=1S/C13H13Cl2N3O2/c1-7(2)18-4-3-17-12(13(18)19)20-11-6-9(15)8(14)5-10(11)16/h3-7H,16H2,1-2H3
InChIKeyVSEXOQALOUVXRF-UHFFFAOYSA-N
XLogP3.51
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.51
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-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one (CID 107500907) is 3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(Oc2cc(Cl)c(Cl)cc2N)c1=O.
What is the InChIKey of 3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one?
The InChIKey is VSEXOQALOUVXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-7(2)18-4-3-17-12(13(18)19)20-11-6-9(15)8(14)5-10(11)16/h3-7H,16H2,1-2H3.
What are the key properties of 3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one?
3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one has a molecular weight of 314.17 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 107500907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).