[7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate

C16H12BrClN2O5S — CID 5277834

IUPAC[7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(=O)c(Br)cn2ccn(Cc3cccc(Cl)c3)c(=O)c12
InChIInChI=1S/C16H12BrClN2O5S/c1-26(23,24)25-15-13-16(22)20(8-10-3-2-4-11(18)7-10)6-5-19(13)9-12(17)14(15)21/h2-7,9H,8H2,1H3
InChIKeyHTVFBJUZKZIWQF-UHFFFAOYSA-N
MW459.71 g/mol
LogP2.26
Rot. Bonds4

About [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate

[7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate (PubChem CID 5277834) has the molecular formula C16H12BrClN2O5S and a molecular weight of 459.71 g/mol. Its IUPAC name is [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate.

Molecular Properties

Compound Name[7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate
PubChem CID5277834
Molecular FormulaC16H12BrClN2O5S
Molecular Weight459.71 g/mol
Exact Mass457.93
IUPAC Name[7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(=O)c(Br)cn2ccn(Cc3cccc(Cl)c3)c(=O)c12
InChIInChI=1S/C16H12BrClN2O5S/c1-26(23,24)25-15-13-16(22)20(8-10-3-2-4-11(18)7-10)6-5-19(13)9-12(17)14(15)21/h2-7,9H,8H2,1H3
InChIKeyHTVFBJUZKZIWQF-UHFFFAOYSA-N
XLogP2.26
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate?
The IUPAC name of [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate (CID 5277834) is [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate.
What is the SMILES notation for [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate?
The canonical SMILES for [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate is CS(=O)(=O)Oc1c(=O)c(Br)cn2ccn(Cc3cccc(Cl)c3)c(=O)c12.
What is the InChIKey of [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate?
The InChIKey is HTVFBJUZKZIWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O5S/c1-26(23,24)25-15-13-16(22)20(8-10-3-2-4-11(18)7-10)6-5-19(13)9-12(17)14(15)21/h2-7,9H,8H2,1H3.
What are the key properties of [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate?
[7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate has a molecular weight of 459.71 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate is sourced from PubChem (CID 5277834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).