2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C13H13Cl2N3O2 — CID 114918779

IUPAC2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C(c1cc(Cl)ncc1Cl)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H13Cl2N3O2/c14-10-6-16-11(15)5-9(10)13(20)17-3-4-18-8(7-17)1-2-12(18)19/h5-6,8H,1-4,7H2
InChIKeyBXBURSLFRCTYFN-UHFFFAOYSA-N
MW314.17 g/mol
LogP1.84
Rot. Bonds1

About 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 114918779) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID114918779
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C(c1cc(Cl)ncc1Cl)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H13Cl2N3O2/c14-10-6-16-11(15)5-9(10)13(20)17-3-4-18-8(7-17)1-2-12(18)19/h5-6,8H,1-4,7H2
InChIKeyBXBURSLFRCTYFN-UHFFFAOYSA-N
XLogP1.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114917996
2-(4-chloro-2-hydroxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863557
2-(6-chloropyrazine-2-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 106551618
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114918468
2-(3-chloro-4-hydroxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863961
(2,5-dichloro-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668644
(2,5-dichloro-4-pyridinyl)-(4-fluoropiperidin-1-yl)methanone
CID 172648288
(2,5-dichloro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 114917004
4-(2,5-dichloropyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 114918581
2-(3,4,5-trifluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856892
(2,5-dichloro-4-pyridinyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172648286
2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033744

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 114918779) is 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C(c1cc(Cl)ncc1Cl)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is BXBURSLFRCTYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c14-10-6-16-11(15)5-9(10)13(20)17-3-4-18-8(7-17)1-2-12(18)19/h5-6,8H,1-4,7H2.
What are the key properties of 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 314.17 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 114918779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).