2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde

C10H18N2O2 — CID 84774961

IUPAC2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde
SMILESCC(C)(C)N1CCCN(CC=O)C1=O
InChIInChI=1S/C10H18N2O2/c1-10(2,3)12-6-4-5-11(7-8-13)9(12)14/h8H,4-7H2,1-3H3
InChIKeyXCLQTSFMFXJSTC-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.11
Rot. Bonds2

About 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde

2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde (PubChem CID 84774961) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde
PubChem CID84774961
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde
SMILESCC(C)(C)N1CCCN(CC=O)C1=O
InChIInChI=1S/C10H18N2O2/c1-10(2,3)12-6-4-5-11(7-8-13)9(12)14/h8H,4-7H2,1-3H3
InChIKeyXCLQTSFMFXJSTC-UHFFFAOYSA-N
XLogP1.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde?
The IUPAC name of 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde (CID 84774961) is 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde is CC(C)(C)N1CCCN(CC=O)C1=O.
What is the InChIKey of 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde?
The InChIKey is XCLQTSFMFXJSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)12-6-4-5-11(7-8-13)9(12)14/h8H,4-7H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde?
2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde has a molecular weight of 198.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)acetaldehyde is sourced from PubChem (CID 84774961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).