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

C12H13IN4O3 — CID 103739234

IUPAC7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(c3ccc([N+](=O)[O-])c(I)c3)CCN12
InChIInChI=1S/C12H13IN4O3/c13-10-5-8(1-2-11(10)17(19)20)15-3-4-16-9(7-15)6-14-12(16)18/h1-2,5,9H,3-4,6-7H2,(H,14,18)
InChIKeyBSMOVYOSCIDFOF-UHFFFAOYSA-N
MW388.17 g/mol
LogP1.41
Rot. Bonds2

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

7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 103739234) has the molecular formula C12H13IN4O3 and a molecular weight of 388.17 g/mol. Its IUPAC name is 7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID103739234
Molecular FormulaC12H13IN4O3
Molecular Weight388.17 g/mol
Exact Mass388.00
IUPAC Name7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(c3ccc([N+](=O)[O-])c(I)c3)CCN12
InChIInChI=1S/C12H13IN4O3/c13-10-5-8(1-2-11(10)17(19)20)15-3-4-16-9(7-15)6-14-12(16)18/h1-2,5,9H,3-4,6-7H2,(H,14,18)
InChIKeyBSMOVYOSCIDFOF-UHFFFAOYSA-N
XLogP1.41
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde
CID 79096103
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione
CID 106494572
1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 106493393
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 106493383
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091718
7-[6-(aminomethyl)-3-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 115487083
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82856259

Frequently Asked Questions

What is the IUPAC name of 7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 103739234) is 7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NCC2CN(c3ccc([N+](=O)[O-])c(I)c3)CCN12.
What is the InChIKey of 7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is BSMOVYOSCIDFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O3/c13-10-5-8(1-2-11(10)17(19)20)15-3-4-16-9(7-15)6-14-12(16)18/h1-2,5,9H,3-4,6-7H2,(H,14,18).
What are the key properties of 7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 388.17 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 103739234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).