methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate

C16H13NO4 — CID 91346041

IUPACmethyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)CC(=O)c2ccccc2)n1
InChIInChI=1S/C16H13NO4/c1-21-16(20)13-9-5-8-12(17-13)15(19)10-14(18)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyQZLPJTADYQNKJK-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.32
Rot. Bonds5

About methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate

methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate (PubChem CID 91346041) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate
PubChem CID91346041
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namemethyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)CC(=O)c2ccccc2)n1
InChIInChI=1S/C16H13NO4/c1-21-16(20)13-9-5-8-12(17-13)15(19)10-14(18)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyQZLPJTADYQNKJK-UHFFFAOYSA-N
XLogP2.32
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methoxy-2-pyridinyl)-3-phenylpropane-1,3-dione
CID 156773654
methyl 6-acetylpyridine-2-carboxylate
CID 11412711
methyl 6-[3-(9-ethylcarbazol-3-yl)-3-oxopropanoyl]pyridine-2-carboxylate
CID 46180205
methyl 6-ethylpyridine-2-carboxylate;propane
CID 142320367
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086
methyl 6-(2-hydroxyethyl)pyridine-2-carboxylate
CID 55267203
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
CID 161351278
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate (CID 91346041) is methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)CC(=O)c2ccccc2)n1.
What is the InChIKey of methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate?
The InChIKey is QZLPJTADYQNKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-21-16(20)13-9-5-8-12(17-13)15(19)10-14(18)11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate?
methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate is sourced from PubChem (CID 91346041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).