3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one

C12H18BrN3O — CID 80679911

IUPAC3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N(C)CC2CC(Br)C2)c1=O
InChIInChI=1S/C12H18BrN3O/c1-3-16-5-4-14-11(12(16)17)15(2)8-9-6-10(13)7-9/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyBVAXSEVJZOBRIY-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.87
Rot. Bonds4

About 3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one

3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one (PubChem CID 80679911) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one
PubChem CID80679911
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N(C)CC2CC(Br)C2)c1=O
InChIInChI=1S/C12H18BrN3O/c1-3-16-5-4-14-11(12(16)17)15(2)8-9-6-10(13)7-9/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyBVAXSEVJZOBRIY-UHFFFAOYSA-N
XLogP1.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one (CID 80679911) is 3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one is CCn1ccnc(N(C)CC2CC(Br)C2)c1=O.
What is the InChIKey of 3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one?
The InChIKey is BVAXSEVJZOBRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-16-5-4-14-11(12(16)17)15(2)8-9-6-10(13)7-9/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of 3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one?
3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one has a molecular weight of 300.20 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromocyclobutyl)methyl-methylamino]-1-ethylpyrazin-2-one is sourced from PubChem (CID 80679911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).