2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde

C8H14N2O2 — CID 174816226

IUPAC2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde
SMILESCC1CC(C(=O)C=O)NCN1C
InChIInChI=1S/C8H14N2O2/c1-6-3-7(8(12)4-11)9-5-10(6)2/h4,6-7,9H,3,5H2,1-2H3
InChIKeyXPYLYCXEWJTSCF-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.61
Rot. Bonds2

About 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde

2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde (PubChem CID 174816226) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde
PubChem CID174816226
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde
SMILESCC1CC(C(=O)C=O)NCN1C
InChIInChI=1S/C8H14N2O2/c1-6-3-7(8(12)4-11)9-5-10(6)2/h4,6-7,9H,3,5H2,1-2H3
InChIKeyXPYLYCXEWJTSCF-UHFFFAOYSA-N
XLogP-0.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde
CID 174945362
2-[3-(hydroxymethyl)-4,6-dimethylpiperazin-2-yl]-2-oxoacetaldehyde
CID 174799451
1,6-dimethyl-4-(4-methylpiperazin-1-yl)-1,3-diazinane
CID 163677810
2-(1-iodo-5,5-dimethylimidazolidin-4-yl)-2-oxoacetaldehyde
CID 174630609
2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde
CID 175494600
2-(1,2-dimethylpiperidin-4-yl)acetic acid
CID 57247526
(2S)-N-[(2S,4R)-1,2-dimethylpiperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 124693314
S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate
CID 142141198
(2R)-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methylpiperidine-2-carboxamide
CID 125119897
2-(4-ethyl-4-methylpyrrolidin-2-yl)-2-oxoacetaldehyde
CID 174786113
potassium 2-(1,2-dimethylpiperidin-4-yl)acetate
CID 161456905
1,5-dimethylimidazolidine
CID 23146005

Frequently Asked Questions

What is the IUPAC name of 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde (CID 174816226) is 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde is CC1CC(C(=O)C=O)NCN1C.
What is the InChIKey of 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde?
The InChIKey is XPYLYCXEWJTSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6-3-7(8(12)4-11)9-5-10(6)2/h4,6-7,9H,3,5H2,1-2H3.
What are the key properties of 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde?
2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde has a molecular weight of 170.21 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-dimethyl-1,3-diazinan-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174816226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).