3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal

C9H16N2O2 — CID 143176863

IUPAC3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal
SMILESCC(C)C(C=O)N1CCCNC1=O
InChIInChI=1S/C9H16N2O2/c1-7(2)8(6-12)11-5-3-4-10-9(11)13/h6-8H,3-5H2,1-2H3,(H,10,13)
InChIKeyZMYLIDSECQJKOW-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.63
Rot. Bonds3

About 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal

3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal (PubChem CID 143176863) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal.

Molecular Properties

Compound Name3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal
PubChem CID143176863
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal
SMILESCC(C)C(C=O)N1CCCNC1=O
InChIInChI=1S/C9H16N2O2/c1-7(2)8(6-12)11-5-3-4-10-9(11)13/h6-8H,3-5H2,1-2H3,(H,10,13)
InChIKeyZMYLIDSECQJKOW-UHFFFAOYSA-N
XLogP0.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-amino-2-methylpropyl)-1,3-diazinan-2-one
CID 143382983
1-(4-methylpentan-2-yl)-1,3-diazinan-2-one
CID 115370936
ethane;1-(2-methyl-4-oxopentan-3-yl)-1,3-diazinan-2-one
CID 142006413
1-(5-methylhexan-2-yl)-1,3-diazinan-2-one
CID 115370924
N,N-dimethyl-2-(2-oxo-1,3-diazinan-1-yl)propanamide
CID 115371098
1-ethyl-1,3-diazinan-2-one
CID 21479220
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-diazinan-2-one
CID 115371014
methane;1-(2-methylpropyl)-1,3-diazinan-2-one
CID 158406358
1-(1-phenylpropan-2-yl)-1,3-diazinan-2-one
CID 115371151
1-[1-(5-methylthiophen-2-yl)ethyl]-1,3-diazinan-2-one
CID 115371002
1-[1-(3-chlorophenyl)ethyl]-1,3-diazinan-2-one
CID 115371054
2-(nitromethylidene)-1-propan-2-yl-1,3-diazinane
CID 71394898

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal?
The IUPAC name of 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal (CID 143176863) is 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal.
What is the SMILES notation for 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal?
The canonical SMILES for 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal is CC(C)C(C=O)N1CCCNC1=O.
What is the InChIKey of 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal?
The InChIKey is ZMYLIDSECQJKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(2)8(6-12)11-5-3-4-10-9(11)13/h6-8H,3-5H2,1-2H3,(H,10,13).
What are the key properties of 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal?
3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal has a molecular weight of 184.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanal is sourced from PubChem (CID 143176863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).