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

C16H15NO4 — CID 2997085

IUPAC4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C16H15NO4/c18-12-3-1-2-11-16(12)10(7-15(19)17-11)9-4-5-13-14(6-9)21-8-20-13/h4-6,10H,1-3,7-8H2,(H,17,19)
InChIKeyQFKVFCYMISSPOT-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.03
Rot. Bonds1

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

4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 2997085) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID2997085
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C16H15NO4/c18-12-3-1-2-11-16(12)10(7-15(19)17-11)9-4-5-13-14(6-9)21-8-20-13/h4-6,10H,1-3,7-8H2,(H,17,19)
InChIKeyQFKVFCYMISSPOT-UHFFFAOYSA-N
XLogP2.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 2997085) is 4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1CC(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is QFKVFCYMISSPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-12-3-1-2-11-16(12)10(7-15(19)17-11)9-4-5-13-14(6-9)21-8-20-13/h4-6,10H,1-3,7-8H2,(H,17,19).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 285.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 2997085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).