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

C12H19NO5 — CID 67880201

IUPAC1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid
SMILESCCCC(=O)C1=CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H17NO.C2H2O4/c1-3-4-10(12)9-5-7-11(2)8-6-9;3-1(4)2(5)6/h5H,3-4,6-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJFYAKIVJUJIIIK-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.77
Rot. Bonds3

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

1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid (PubChem CID 67880201) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid.

Molecular Properties

Compound Name1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid
PubChem CID67880201
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid
SMILESCCCC(=O)C1=CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H17NO.C2H2O4/c1-3-4-10(12)9-5-7-11(2)8-6-9;3-1(4)2(5)6/h5H,3-4,6-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJFYAKIVJUJIIIK-UHFFFAOYSA-N
XLogP0.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.77
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)butan-1-one;oxalic acid?
The IUPAC name of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid (CID 67880201) is 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid.
What is the SMILES notation for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid?
The canonical SMILES for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid is CCCC(=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)butan-1-one;oxalic acid?
The InChIKey is JFYAKIVJUJIIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C2H2O4/c1-3-4-10(12)9-5-7-11(2)8-6-9;3-1(4)2(5)6/h5H,3-4,6-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid?
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid has a molecular weight of 257.29 g/mol, XLogP of 0.77, 3 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)butan-1-one;oxalic acid is sourced from PubChem (CID 67880201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).