2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C12H13ClN4O3 — CID 82856689

IUPAC2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(c3nc(Cl)ccc3[N+](=O)[O-])CCN12
InChIInChI=1S/C12H13ClN4O3/c13-10-3-2-9(17(19)20)12(14-10)15-5-6-16-8(7-15)1-4-11(16)18/h2-3,8H,1,4-7H2
InChIKeyLDSIEYWTDUTLEW-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.45
Rot. Bonds2

About 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82856689) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82856689
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(c3nc(Cl)ccc3[N+](=O)[O-])CCN12
InChIInChI=1S/C12H13ClN4O3/c13-10-3-2-9(17(19)20)12(14-10)15-5-6-16-8(7-15)1-4-11(16)18/h2-3,8H,1,4-7H2
InChIKeyLDSIEYWTDUTLEW-UHFFFAOYSA-N
XLogP1.45
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chloro-3-nitro-2-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 55158602
2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862484
6-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)-3-nitropyridine
CID 102963203
6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine
CID 79180812
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82856259
3-nitro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 82856793
(2S,6R)-4-(6-chloro-3-nitro-2-pyridinyl)-2,6-dimethylmorpholine
CID 104959790
1-(6-chloro-3-nitro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686131
1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710216
2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 115964200
1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine
CID 62775570
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103942091

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82856689) is 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(c3nc(Cl)ccc3[N+](=O)[O-])CCN12.
What is the InChIKey of 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is LDSIEYWTDUTLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c13-10-3-2-9(17(19)20)12(14-10)15-5-6-16-8(7-15)1-4-11(16)18/h2-3,8H,1,4-7H2.
What are the key properties of 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 296.71 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82856689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).