2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde

C14H15BrN2O2 — CID 114060074

IUPAC2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCN3C(=O)CCC3C2)cc1Br
InChIInChI=1S/C14H15BrN2O2/c15-13-7-11(2-1-10(13)9-18)16-5-6-17-12(8-16)3-4-14(17)19/h1-2,7,9,12H,3-6,8H2
InChIKeyKZNGSXWDJBKQRU-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.07
Rot. Bonds2

About 2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde

2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (PubChem CID 114060074) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
PubChem CID114060074
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCN3C(=O)CCC3C2)cc1Br
InChIInChI=1S/C14H15BrN2O2/c15-13-7-11(2-1-10(13)9-18)16-5-6-17-12(8-16)3-4-14(17)19/h1-2,7,9,12H,3-6,8H2
InChIKeyKZNGSXWDJBKQRU-UHFFFAOYSA-N
XLogP2.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
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-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The IUPAC name of 2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (CID 114060074) is 2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.
What is the SMILES notation for 2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The canonical SMILES for 2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is O=Cc1ccc(N2CCN3C(=O)CCC3C2)cc1Br.
What is the InChIKey of 2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The InChIKey is KZNGSXWDJBKQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-13-7-11(2-1-10(13)9-18)16-5-6-17-12(8-16)3-4-14(17)19/h1-2,7,9,12H,3-6,8H2.
What are the key properties of 2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde has a molecular weight of 323.19 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is sourced from PubChem (CID 114060074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).