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

C10H15NO5 — CID 11983341

IUPAC1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid
SMILESCC(=O)C1=CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C8H13NO.C2H2O4/c1-7(10)8-3-5-9(2)6-4-8;3-1(4)2(5)6/h3H,4-6H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNYCGUZMTWNYRFG-UHFFFAOYSA-N
MW229.23 g/mol
LogP-0.01
Rot. Bonds1

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

1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid (PubChem CID 11983341) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid
PubChem CID11983341
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid
SMILESCC(=O)C1=CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C8H13NO.C2H2O4/c1-7(10)8-3-5-9(2)6-4-8;3-1(4)2(5)6/h3H,4-6H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNYCGUZMTWNYRFG-UHFFFAOYSA-N
XLogP-0.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one
CID 159062739
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-1-one;oxalic acid
CID 21757413
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-2-one;oxalic acid
CID 21757419
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-2-one;oxalic acid
CID 21757444
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)but-2-yn-1-one;oxalic acid
CID 21757455
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid
CID 67880201
2-methyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one;oxalic acid
CID 67880214
2,2-dimethyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid
CID 67880249
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one;oxalic acid
CID 67880262
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid
CID 159209450

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid?
The IUPAC name of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid (CID 11983341) is 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid.
What is the SMILES notation for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid?
The canonical SMILES for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid is CC(=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)ethanone;oxalic acid?
The InChIKey is NYCGUZMTWNYRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C2H2O4/c1-7(10)8-3-5-9(2)6-4-8;3-1(4)2(5)6/h3H,4-6H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid?
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid has a molecular weight of 229.23 g/mol, XLogP of -0.01, 1 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)ethanone;oxalic acid is sourced from PubChem (CID 11983341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).