3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde

C13H14N4O4 — CID 79096103

IUPAC3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCN3C(=O)NCC3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c18-8-9-1-2-11(12(5-9)17(20)21)15-3-4-16-10(7-15)6-14-13(16)19/h1-2,5,8,10H,3-4,6-7H2,(H,14,19)
InChIKeyHIDPHRVCRBIHCG-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.62
Rot. Bonds3

About 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde

3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde (PubChem CID 79096103) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde
PubChem CID79096103
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCN3C(=O)NCC3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c18-8-9-1-2-11(12(5-9)17(20)21)15-3-4-16-10(7-15)6-14-13(16)19/h1-2,5,8,10H,3-4,6-7H2,(H,14,19)
InChIKeyHIDPHRVCRBIHCG-UHFFFAOYSA-N
XLogP0.62
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-nitro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 82856793
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675
7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 103739234
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498
7-(2-amino-4-bromophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79092248
(2S)-4-(4-formyl-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810602

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde?
The IUPAC name of 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde (CID 79096103) is 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde?
The canonical SMILES for 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde is O=Cc1ccc(N2CCN3C(=O)NCC3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde?
The InChIKey is HIDPHRVCRBIHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-8-9-1-2-11(12(5-9)17(20)21)15-3-4-16-10(7-15)6-14-13(16)19/h1-2,5,8,10H,3-4,6-7H2,(H,14,19).
What are the key properties of 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde?
3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde has a molecular weight of 290.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde is sourced from PubChem (CID 79096103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).