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

C9H15NO3 — CID 20813952

IUPAC2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCN(C(=O)C(O)CO)CC1
InChIInChI=1S/C9H15NO3/c1-7-2-4-10(5-3-7)9(13)8(12)6-11/h2,8,11-12H,3-6H2,1H3
InChIKeyQWXWEDJRBDCEMM-UHFFFAOYSA-N
MW185.22 g/mol
LogP-0.48
Rot. Bonds2

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

2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (PubChem CID 20813952) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
PubChem CID20813952
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCN(C(=O)C(O)CO)CC1
InChIInChI=1S/C9H15NO3/c1-7-2-4-10(5-3-7)9(13)8(12)6-11/h2,8,11-12H,3-6H2,1H3
InChIKeyQWXWEDJRBDCEMM-UHFFFAOYSA-N
XLogP-0.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The IUPAC name of 2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (CID 20813952) is 2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.
What is the SMILES notation for 2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The canonical SMILES for 2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is CC1=CCN(C(=O)C(O)CO)CC1.
What is the InChIKey of 2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The InChIKey is QWXWEDJRBDCEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7-2-4-10(5-3-7)9(13)8(12)6-11/h2,8,11-12H,3-6H2,1H3.
What are the key properties of 2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one has a molecular weight of 185.22 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is sourced from PubChem (CID 20813952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).