3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride

C10H16ClNO3 — CID 67786672

IUPAC3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride
SMILESCC(=O)CC(=O)O.CC1=CC=CNC1.Cl
InChIInChI=1S/C6H9N.C4H6O3.ClH/c1-6-3-2-4-7-5-6;1-3(5)2-4(6)7;/h2-4,7H,5H2,1H3;2H2,1H3,(H,6,7);1H
InChIKeyYMDFOSWDZUHHTD-UHFFFAOYSA-N
MW233.69 g/mol
LogP1.52
Rot. Bonds2

About 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride

3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride (PubChem CID 67786672) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride
PubChem CID67786672
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Name3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride
SMILESCC(=O)CC(=O)O.CC1=CC=CNC1.Cl
InChIInChI=1S/C6H9N.C4H6O3.ClH/c1-6-3-2-4-7-5-6;1-3(5)2-4(6)7;/h2-4,7H,5H2,1H3;2H2,1H3,(H,6,7);1H
InChIKeyYMDFOSWDZUHHTD-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride
CID 67786646
3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
CID 54611990
1,2-dihydropyridine-3-carboxylic acid
CID 5255123
ethene;3-oxobutanoic acid
CID 160700842
oxepan-2-one;3-oxobutanoic acid
CID 175402969
3-oxobutanoic acid;sulfurous acid
CID 88749298
3-oxobutanoic acid;propane;zirconium
CID 175002834
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
calcium;3-oxobutanoic acid;carbonate
CID 175960465
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
chloroethane;3-oxobutanoic acid
CID 174461948

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride?
The IUPAC name of 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride (CID 67786672) is 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride?
The canonical SMILES for 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride is CC(=O)CC(=O)O.CC1=CC=CNC1.Cl.
What is the InChIKey of 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride?
The InChIKey is YMDFOSWDZUHHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N.C4H6O3.ClH/c1-6-3-2-4-7-5-6;1-3(5)2-4(6)7;/h2-4,7H,5H2,1H3;2H2,1H3,(H,6,7);1H.
What are the key properties of 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride?
3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride has a molecular weight of 233.69 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-dihydropyridine;3-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 67786672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).