acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one

C14H20N2O2 — CID 142075644

IUPACacetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one
SMILESCC=O.CNC1C(=O)NC(C)C2=C1C=CCC=C2
InChIInChI=1S/C12H16N2O.C2H4O/c1-8-9-6-4-3-5-7-10(9)11(13-2)12(15)14-8;1-2-3/h4-8,11,13H,3H2,1-2H3,(H,14,15);2H,1H3
InChIKeyPWFSGOGDOAYGPC-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.11
Rot. Bonds1

About acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one

acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one (PubChem CID 142075644) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one.

Molecular Properties

Compound Nameacetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one
PubChem CID142075644
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameacetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one
SMILESCC=O.CNC1C(=O)NC(C)C2=C1C=CCC=C2
InChIInChI=1S/C12H16N2O.C2H4O/c1-8-9-6-4-3-5-7-10(9)11(13-2)12(15)14-8;1-2-3/h4-8,11,13H,3H2,1-2H3,(H,14,15);2H,1H3
InChIKeyPWFSGOGDOAYGPC-UHFFFAOYSA-N
XLogP1.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
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;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one?
The IUPAC name of acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one (CID 142075644) is acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one.
What is the SMILES notation for acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one?
The canonical SMILES for acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one is CC=O.CNC1C(=O)NC(C)C2=C1C=CCC=C2.
What is the InChIKey of acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one?
The InChIKey is PWFSGOGDOAYGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.C2H4O/c1-8-9-6-4-3-5-7-10(9)11(13-2)12(15)14-8;1-2-3/h4-8,11,13H,3H2,1-2H3,(H,14,15);2H,1H3.
What are the key properties of acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one?
acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-methyl-4-(methylamino)-1,2,4,7-tetrahydrocyclohepta[c]pyridin-3-one is sourced from PubChem (CID 142075644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).