5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one

C11H11BrClN3O — CID 170984065

IUPAC5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one
SMILESNC1=C(Br)NC(Cc2ccccc2)C(=O)N1Cl
InChIInChI=1S/C11H11BrClN3O/c12-9-10(14)16(13)11(17)8(15-9)6-7-4-2-1-3-5-7/h1-5,8,15H,6,14H2
InChIKeyYVKMWPWLWSVQEU-UHFFFAOYSA-N
MW316.59 g/mol
LogP1.66
Rot. Bonds2

About 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one

5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one (PubChem CID 170984065) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one.

Molecular Properties

Compound Name5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one
PubChem CID170984065
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC Name5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one
SMILESNC1=C(Br)NC(Cc2ccccc2)C(=O)N1Cl
InChIInChI=1S/C11H11BrClN3O/c12-9-10(14)16(13)11(17)8(15-9)6-7-4-2-1-3-5-7/h1-5,8,15H,6,14H2
InChIKeyYVKMWPWLWSVQEU-UHFFFAOYSA-N
XLogP1.66
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one?
The IUPAC name of 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one (CID 170984065) is 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one.
What is the SMILES notation for 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one?
The canonical SMILES for 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one is NC1=C(Br)NC(Cc2ccccc2)C(=O)N1Cl.
What is the InChIKey of 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one?
The InChIKey is YVKMWPWLWSVQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c12-9-10(14)16(13)11(17)8(15-9)6-7-4-2-1-3-5-7/h1-5,8,15H,6,14H2.
What are the key properties of 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one?
5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one has a molecular weight of 316.59 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzyl-6-bromo-4-chloro-1,2-dihydropyrazin-3-one is sourced from PubChem (CID 170984065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).