3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one

C11H10ClN3O2 — CID 62939580

IUPAC3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one
SMILESCn1ccnc(Oc2ccc(N)cc2Cl)c1=O
InChIInChI=1S/C11H10ClN3O2/c1-15-5-4-14-10(11(15)16)17-9-3-2-7(13)6-8(9)12/h2-6H,13H2,1H3
InChIKeyKMZDWRNTZLGKGP-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.81
Rot. Bonds2

About 3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one

3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one (PubChem CID 62939580) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one
PubChem CID62939580
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one
SMILESCn1ccnc(Oc2ccc(N)cc2Cl)c1=O
InChIInChI=1S/C11H10ClN3O2/c1-15-5-4-14-10(11(15)16)17-9-3-2-7(13)6-8(9)12/h2-6H,13H2,1H3
InChIKeyKMZDWRNTZLGKGP-UHFFFAOYSA-N
XLogP1.81
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.81
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-2-chlorophenoxy)-1-methylpyrazin-2-one?
The IUPAC name of 3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one (CID 62939580) is 3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one.
What is the SMILES notation for 3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one?
The canonical SMILES for 3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one is Cn1ccnc(Oc2ccc(N)cc2Cl)c1=O.
What is the InChIKey of 3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one?
The InChIKey is KMZDWRNTZLGKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-15-5-4-14-10(11(15)16)17-9-3-2-7(13)6-8(9)12/h2-6H,13H2,1H3.
What are the key properties of 3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one?
3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one has a molecular weight of 251.67 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chlorophenoxy)-1-methylpyrazin-2-one is sourced from PubChem (CID 62939580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).