2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C14H16BrN3O2 — CID 82863438

IUPAC2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNc1cc(Br)ccc1C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C14H16BrN3O2/c15-9-1-3-11(12(16)7-9)14(20)17-5-6-18-10(8-17)2-4-13(18)19/h1,3,7,10H,2,4-6,8,16H2
InChIKeyIXEAGFDLBHBKSM-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.48
Rot. Bonds1

About 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82863438) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82863438
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNc1cc(Br)ccc1C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C14H16BrN3O2/c15-9-1-3-11(12(16)7-9)14(20)17-5-6-18-10(8-17)2-4-13(18)19/h1,3,7,10H,2,4-6,8,16H2
InChIKeyIXEAGFDLBHBKSM-UHFFFAOYSA-N
XLogP1.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856490
2-(4-chloro-2-hydroxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863557
2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033744
2-(2-methyl-5-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033749
(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79722595
2-(2,3-difluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855932
1-(2-amino-4-bromobenzoyl)piperidine-3-carboxamide
CID 79714737
2-(5-bromofuran-2-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862946
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
CID 82856451
2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856756
2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855959

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82863438) is 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is Nc1cc(Br)ccc1C(=O)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is IXEAGFDLBHBKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c15-9-1-3-11(12(16)7-9)14(20)17-5-6-18-10(8-17)2-4-13(18)19/h1,3,7,10H,2,4-6,8,16H2.
What are the key properties of 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 338.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82863438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).