5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde

C12H14BrN5O2 — CID 174586611

IUPAC5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde
SMILESO=CC1Nc2ncc(Br)nc2N1CCN1CCCC1=O
InChIInChI=1S/C12H14BrN5O2/c13-8-6-14-11-12(15-8)18(9(7-19)16-11)5-4-17-3-1-2-10(17)20/h6-7,9H,1-5H2,(H,14,16)
InChIKeyYVSMWRPIEUAZLA-UHFFFAOYSA-N
MW340.18 g/mol
LogP0.62
Rot. Bonds4

About 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde

5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde (PubChem CID 174586611) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde
PubChem CID174586611
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC Name5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde
SMILESO=CC1Nc2ncc(Br)nc2N1CCN1CCCC1=O
InChIInChI=1S/C12H14BrN5O2/c13-8-6-14-11-12(15-8)18(9(7-19)16-11)5-4-17-3-1-2-10(17)20/h6-7,9H,1-5H2,(H,14,16)
InChIKeyYVSMWRPIEUAZLA-UHFFFAOYSA-N
XLogP0.62
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde?
The IUPAC name of 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde (CID 174586611) is 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde.
What is the SMILES notation for 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde?
The canonical SMILES for 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde is O=CC1Nc2ncc(Br)nc2N1CCN1CCCC1=O.
What is the InChIKey of 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde?
The InChIKey is YVSMWRPIEUAZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c13-8-6-14-11-12(15-8)18(9(7-19)16-11)5-4-17-3-1-2-10(17)20/h6-7,9H,1-5H2,(H,14,16).
What are the key properties of 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde?
5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde has a molecular weight of 340.18 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde is sourced from PubChem (CID 174586611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).