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

C11H17NO5 — CID 67880262

IUPAC1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid
SMILESCCC(=O)C1=CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C9H15NO.C2H2O4/c1-3-9(11)8-4-6-10(2)7-5-8;3-1(4)2(5)6/h4H,3,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyORLGEHUGNDVHCO-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.38
Rot. Bonds2

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

1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid (PubChem CID 67880262) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid.

Molecular Properties

Compound Name1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid
PubChem CID67880262
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid
SMILESCCC(=O)C1=CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C9H15NO.C2H2O4/c1-3-9(11)8-4-6-10(2)7-5-8;3-1(4)2(5)6/h4H,3,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyORLGEHUGNDVHCO-UHFFFAOYSA-N
XLogP0.38
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.38
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 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid?
The IUPAC name of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid (CID 67880262) is 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid.
What is the SMILES notation for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid?
The canonical SMILES for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid is CCC(=O)C1=CCN(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid?
The InChIKey is ORLGEHUGNDVHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.C2H2O4/c1-3-9(11)8-4-6-10(2)7-5-8;3-1(4)2(5)6/h4H,3,5-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid?
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid has a molecular weight of 243.26 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid is sourced from PubChem (CID 67880262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).