methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C15H14BrNO5 — CID 2864859

IUPACmethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H14BrNO5/c1-7-14(15(19)20-2)9(4-13(18)17-7)8-3-11-12(5-10(8)16)22-6-21-11/h3,5,9H,4,6H2,1-2H3,(H,17,18)
InChIKeyGEHKEIYQWSICQI-UHFFFAOYSA-N
MW368.18 g/mol
LogP2.23
Rot. Bonds2

About methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2864859) has the molecular formula C15H14BrNO5 and a molecular weight of 368.18 g/mol. Its IUPAC name is methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2864859
Molecular FormulaC15H14BrNO5
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Namemethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H14BrNO5/c1-7-14(15(19)20-2)9(4-13(18)17-7)8-3-11-12(5-10(8)16)22-6-21-11/h3,5,9H,4,6H2,1-2H3,(H,17,18)
InChIKeyGEHKEIYQWSICQI-UHFFFAOYSA-N
XLogP2.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate with MolForge

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Related Compounds

4-(6-Bromo-benzo[1,3]dioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid 2-isopropoxy-ethyl ester
CID 644470
2-Methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 651857
2-Methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2855830
Ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2866533
2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2854943
4,4'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913804
4-(6-bromo-1,3-benzodioxol-5-yl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 3239888
4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 3241274
5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione
CID 5309349
2-(Propan-2-yloxy)ethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 9550900
ethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2864571
Cyclooctyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 9550901

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2864859) is methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is COC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2.
What is the InChIKey of methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is GEHKEIYQWSICQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO5/c1-7-14(15(19)20-2)9(4-13(18)17-7)8-3-11-12(5-10(8)16)22-6-21-11/h3,5,9H,4,6H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 368.18 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2864859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).