3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one

C9H14ClN3O2 — CID 65027955

IUPAC3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one
SMILESCOCC(Cl)CNc1nccn(C)c1=O
InChIInChI=1S/C9H14ClN3O2/c1-13-4-3-11-8(9(13)14)12-5-7(10)6-15-2/h3-4,7H,5-6H2,1-2H3,(H,11,12)
InChIKeyLKRSFAZZJOJWGQ-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.45
Rot. Bonds5

About 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one

3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one (PubChem CID 65027955) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one
PubChem CID65027955
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one
SMILESCOCC(Cl)CNc1nccn(C)c1=O
InChIInChI=1S/C9H14ClN3O2/c1-13-4-3-11-8(9(13)14)12-5-7(10)6-15-2/h3-4,7H,5-6H2,1-2H3,(H,11,12)
InChIKeyLKRSFAZZJOJWGQ-UHFFFAOYSA-N
XLogP0.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one (CID 65027955) is 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one is COCC(Cl)CNc1nccn(C)c1=O.
What is the InChIKey of 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one?
The InChIKey is LKRSFAZZJOJWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-13-4-3-11-8(9(13)14)12-5-7(10)6-15-2/h3-4,7H,5-6H2,1-2H3,(H,11,12).
What are the key properties of 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one?
3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one has a molecular weight of 231.68 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one is sourced from PubChem (CID 65027955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).