4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

C18H18BrNO4 — CID 3241274

IUPAC4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H18BrNO4/c1-18(2)6-12-17(13(21)7-18)10(4-16(22)20-12)9-3-14-15(5-11(9)19)24-8-23-14/h3,5,10H,4,6-8H2,1-2H3,(H,20,22)
InChIKeyFAFJPFHCWCJPLQ-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.42
Rot. Bonds1

About 4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (PubChem CID 3241274) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
PubChem CID3241274
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H18BrNO4/c1-18(2)6-12-17(13(21)7-18)10(4-16(22)20-12)9-3-14-15(5-11(9)19)24-8-23-14/h3,5,10H,4,6-8H2,1-2H3,(H,20,22)
InChIKeyFAFJPFHCWCJPLQ-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (CID 3241274) is 4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.
What is the SMILES notation for 4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The canonical SMILES for 4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc2c(cc1Br)OCO2.
What is the InChIKey of 4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The InChIKey is FAFJPFHCWCJPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-18(2)6-12-17(13(21)7-18)10(4-16(22)20-12)9-3-14-15(5-11(9)19)24-8-23-14/h3,5,10H,4,6-8H2,1-2H3,(H,20,22).
What are the key properties of 4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione has a molecular weight of 392.25 g/mol, XLogP of 3.42, 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)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is sourced from PubChem (CID 3241274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).