3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde

C15H19BrN2O — CID 114062229

IUPAC3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESCC1CN2CCCC2CN1c1ccc(C=O)cc1Br
InChIInChI=1S/C15H19BrN2O/c1-11-8-17-6-2-3-13(17)9-18(11)15-5-4-12(10-19)7-14(15)16/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3
InChIKeyRVTOXEMHCKXAQL-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.93
Rot. Bonds2

About 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde

3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (PubChem CID 114062229) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
PubChem CID114062229
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESCC1CN2CCCC2CN1c1ccc(C=O)cc1Br
InChIInChI=1S/C15H19BrN2O/c1-11-8-17-6-2-3-13(17)9-18(11)15-5-4-12(10-19)7-14(15)16/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3
InChIKeyRVTOXEMHCKXAQL-UHFFFAOYSA-N
XLogP2.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzoic acid
CID 82800382
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82797101
2-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 114060069
5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 79938707
2-(4-bromo-2-ethylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 81289207
2-(2-bromo-5-fluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 107640052
2-(2-bromo-5-chloro-4-methylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 104725409
2-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922449
2-(4-bromo-2,6-difluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940038
2-(2-bromo-4,6-difluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939297
2-[5-bromo-2-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943873
5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
CID 79945394

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The IUPAC name of 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (CID 114062229) is 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The canonical SMILES for 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is CC1CN2CCCC2CN1c1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The InChIKey is RVTOXEMHCKXAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-11-8-17-6-2-3-13(17)9-18(11)15-5-4-12(10-19)7-14(15)16/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3.
What are the key properties of 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde has a molecular weight of 323.23 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is sourced from PubChem (CID 114062229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).