acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione

C11H18N2O3 — CID 123929692

IUPACacetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCC=O.O=C1NCCC(=O)N2CCCCC12
InChIInChI=1S/C9H14N2O2.C2H4O/c12-8-4-5-10-9(13)7-3-1-2-6-11(7)8;1-2-3/h7H,1-6H2,(H,10,13);2H,1H3
InChIKeyAPCPWZLVOWPPHL-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.09
Rot. Bonds

About acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione

acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 123929692) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Nameacetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID123929692
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameacetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCC=O.O=C1NCCC(=O)N2CCCCC12
InChIInChI=1S/C9H14N2O2.C2H4O/c12-8-4-5-10-9(13)7-3-1-2-6-11(7)8;1-2-3/h7H,1-6H2,(H,10,13);2H,1H3
InChIKeyAPCPWZLVOWPPHL-UHFFFAOYSA-N
XLogP0.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione (CID 123929692) is acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione is CC=O.O=C1NCCC(=O)N2CCCCC12.
What is the InChIKey of acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is APCPWZLVOWPPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.C2H4O/c12-8-4-5-10-9(13)7-3-1-2-6-11(7)8;1-2-3/h7H,1-6H2,(H,10,13);2H,1H3.
What are the key properties of acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione?
acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 226.28 g/mol, XLogP of 0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 123929692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).