(8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C13H16N4O5S — CID 96533482

IUPAC(8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN3C(=O)NC[C@@H]3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O5S/c1-9-2-3-12(11(6-9)17(19)20)23(21,22)15-4-5-16-10(8-15)7-14-13(16)18/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,18)/t10-/m1/s1
InChIKeyLXSQMLDVUNZPBS-SNVBAGLBSA-N
MW340.36 g/mol
LogP0.30
Rot. Bonds3

About (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 96533482) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID96533482
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Name(8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN3C(=O)NC[C@@H]3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O5S/c1-9-2-3-12(11(6-9)17(19)20)23(21,22)15-4-5-16-10(8-15)7-14-13(16)18/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,18)/t10-/m1/s1
InChIKeyLXSQMLDVUNZPBS-SNVBAGLBSA-N
XLogP0.30
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095885
1-(4-methyl-2-nitrophenyl)sulfonylazepane
CID 973417
7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 116528707
1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-ol;hydrochloride
CID 174467980
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82846171
1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one
CID 22222409
1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982172
1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride
CID 68802288
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095575
7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 103739234

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 96533482) is (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Cc1ccc(S(=O)(=O)N2CCN3C(=O)NC[C@@H]3C2)c([N+](=O)[O-])c1.
What is the InChIKey of (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is LXSQMLDVUNZPBS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-9-2-3-12(11(6-9)17(19)20)23(21,22)15-4-5-16-10(8-15)7-14-13(16)18/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,18)/t10-/m1/s1.
What are the key properties of (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 340.36 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 96533482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).