4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C16H14BrNO4 — CID 3239888

IUPAC4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C16H14BrNO4/c17-10-6-14-13(21-7-22-14)4-8(10)9-5-15(20)18-11-2-1-3-12(19)16(9)11/h4,6,9H,1-3,5,7H2,(H,18,20)
InChIKeySJDVXCZQYJPNDB-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.79
Rot. Bonds1

About 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 3239888) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID3239888
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C16H14BrNO4/c17-10-6-14-13(21-7-22-14)4-8(10)9-5-15(20)18-11-2-1-3-12(19)16(9)11/h4,6,9H,1-3,5,7H2,(H,18,20)
InChIKeySJDVXCZQYJPNDB-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione 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
Methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2864859
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-(1,3-benzodioxol-5-yl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 2997085
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
4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 17312581

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 3239888) is 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1CC(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is SJDVXCZQYJPNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c17-10-6-14-13(21-7-22-14)4-8(10)9-5-15(20)18-11-2-1-3-12(19)16(9)11/h4,6,9H,1-3,5,7H2,(H,18,20).
What are the key properties of 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 364.20 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 3239888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).