2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid

C13H21NO5 — CID 67880214

IUPAC2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid
SMILESCCC(C)C(=O)C1=CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C11H19NO.C2H2O4/c1-4-9(2)11(13)10-5-7-12(3)8-6-10;3-1(4)2(5)6/h5,9H,4,6-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySAFIRRSPMUILOV-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.02
Rot. Bonds3

About 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid

2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid (PubChem CID 67880214) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid.

Molecular Properties

Compound Name2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid
PubChem CID67880214
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid
SMILESCCC(C)C(=O)C1=CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C11H19NO.C2H2O4/c1-4-9(2)11(13)10-5-7-12(3)8-6-10;3-1(4)2(5)6/h5,9H,4,6-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySAFIRRSPMUILOV-UHFFFAOYSA-N
XLogP1.02
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid?
The IUPAC name of 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid (CID 67880214) is 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid.
What is the SMILES notation for 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid?
The canonical SMILES for 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid is CCC(C)C(=O)C1=CCN(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid?
The InChIKey is SAFIRRSPMUILOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C2H2O4/c1-4-9(2)11(13)10-5-7-12(3)8-6-10;3-1(4)2(5)6/h5,9H,4,6-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid?
2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid has a molecular weight of 271.31 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid is sourced from PubChem (CID 67880214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).