2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde

C14H17N3O4 — CID 122652817

IUPAC2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1N1CCN2CCOCC2C1
InChIInChI=1S/C14H17N3O4/c18-9-11-7-12(17(19)20)1-2-14(11)16-4-3-15-5-6-21-10-13(15)8-16/h1-2,7,9,13H,3-6,8,10H2
InChIKeyZGUMAGSCPSAQBV-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.93
Rot. Bonds3

About 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde

2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde (PubChem CID 122652817) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde
PubChem CID122652817
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1N1CCN2CCOCC2C1
InChIInChI=1S/C14H17N3O4/c18-9-11-7-12(17(19)20)1-2-14(11)16-4-3-15-5-6-21-10-13(15)8-16/h1-2,7,9,13H,3-6,8,10H2
InChIKeyZGUMAGSCPSAQBV-UHFFFAOYSA-N
XLogP0.93
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

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CID 2794872
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CID 130156798
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2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
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2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
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CID 118185265
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
CID 103497725
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde (CID 122652817) is 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1N1CCN2CCOCC2C1.
What is the InChIKey of 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde?
The InChIKey is ZGUMAGSCPSAQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-9-11-7-12(17(19)20)1-2-14(11)16-4-3-15-5-6-21-10-13(15)8-16/h1-2,7,9,13H,3-6,8,10H2.
What are the key properties of 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde?
2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde has a molecular weight of 291.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde is sourced from PubChem (CID 122652817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).