2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde

C15H13ClN2O2 — CID 89493907

IUPAC2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde
SMILESO=CCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C15H13ClN2O2/c16-12-3-1-2-10(6-12)11-7-14-15(20)17-8-13(4-5-19)18(14)9-11/h1-3,5-7,9,13H,4,8H2,(H,17,20)
InChIKeyCOQHDSDCOIAKHH-UHFFFAOYSA-N
MW288.73 g/mol
LogP2.68
Rot. Bonds3

About 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde

2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde (PubChem CID 89493907) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde
PubChem CID89493907
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde
SMILESO=CCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C15H13ClN2O2/c16-12-3-1-2-10(6-12)11-7-14-15(20)17-8-13(4-5-19)18(14)9-11/h1-3,5-7,9,13H,4,8H2,(H,17,20)
InChIKeyCOQHDSDCOIAKHH-UHFFFAOYSA-N
XLogP2.68
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde?
The IUPAC name of 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde (CID 89493907) is 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde?
The canonical SMILES for 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde is O=CCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.
What is the InChIKey of 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde?
The InChIKey is COQHDSDCOIAKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c16-12-3-1-2-10(6-12)11-7-14-15(20)17-8-13(4-5-19)18(14)9-11/h1-3,5-7,9,13H,4,8H2,(H,17,20).
What are the key properties of 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde?
2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde has a molecular weight of 288.73 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde is sourced from PubChem (CID 89493907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).