3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one

C12H12ClN3O2 — CID 114323844

IUPAC3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one
SMILESCn1ccnc(Oc2cccc(Cl)c2CN)c1=O
InChIInChI=1S/C12H12ClN3O2/c1-16-6-5-15-11(12(16)17)18-10-4-2-3-9(13)8(10)7-14/h2-6H,7,14H2,1H3
InChIKeyZPFRAKILAGMWSZ-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.68
Rot. Bonds3

About 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one

3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one (PubChem CID 114323844) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one
PubChem CID114323844
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one
SMILESCn1ccnc(Oc2cccc(Cl)c2CN)c1=O
InChIInChI=1S/C12H12ClN3O2/c1-16-6-5-15-11(12(16)17)18-10-4-2-3-9(13)8(10)7-14/h2-6H,7,14H2,1H3
InChIKeyZPFRAKILAGMWSZ-UHFFFAOYSA-N
XLogP1.68
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one?
The IUPAC name of 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one (CID 114323844) is 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one is Cn1ccnc(Oc2cccc(Cl)c2CN)c1=O.
What is the InChIKey of 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one?
The InChIKey is ZPFRAKILAGMWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-16-6-5-15-11(12(16)17)18-10-4-2-3-9(13)8(10)7-14/h2-6H,7,14H2,1H3.
What are the key properties of 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one?
3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one has a molecular weight of 265.70 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-3-chlorophenoxy]-1-methylpyrazin-2-one is sourced from PubChem (CID 114323844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).