dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone

C19H22N2O7 — CID 160688200

IUPACdimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.COC(=O)CC(=O)c1cccnc1.COC(=O)OC
InChIInChI=1S/C9H9NO3.C7H7NO.C3H6O3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7;1-6(9)7-3-2-4-8-5-7;1-5-3(4)6-2/h2-4,6H,5H2,1H3;2-5H,1H3;1-2H3
InChIKeyRPBAMPUDEJKTSQ-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.51
Rot. Bonds4

About dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone

dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone (PubChem CID 160688200) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone.

Molecular Properties

Compound Namedimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone
PubChem CID160688200
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Namedimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.COC(=O)CC(=O)c1cccnc1.COC(=O)OC
InChIInChI=1S/C9H9NO3.C7H7NO.C3H6O3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7;1-6(9)7-3-2-4-8-5-7;1-5-3(4)6-2/h2-4,6H,5H2,1H3;2-5H,1H3;1-2H3
InChIKeyRPBAMPUDEJKTSQ-UHFFFAOYSA-N
XLogP2.51
TPSA121.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
formonitrile;1-pyridin-3-ylethanone
CID 174750729
methyl 2-hydroxy-4-oxo-4-pyridin-3-ylbutanoate
CID 21058132
2-(5-acetyl-2-pyridinyl)-1-pyridin-3-ylethanone
CID 149217714
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
(111C)methyl pyridine-3-carboxylate
CID 11309537
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159
1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 58626094

Frequently Asked Questions

What is the IUPAC name of dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone?
The IUPAC name of dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone (CID 160688200) is dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone.
What is the SMILES notation for dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone?
The canonical SMILES for dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone is CC(=O)c1cccnc1.COC(=O)CC(=O)c1cccnc1.COC(=O)OC.
What is the InChIKey of dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone?
The InChIKey is RPBAMPUDEJKTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.C7H7NO.C3H6O3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7;1-6(9)7-3-2-4-8-5-7;1-5-3(4)6-2/h2-4,6H,5H2,1H3;2-5H,1H3;1-2H3.
What are the key properties of dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone?
dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone has a molecular weight of 390.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone is sourced from PubChem (CID 160688200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).