1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

C18H15NO6 — CID 71938484

IUPAC1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESO=C1CCCc2[nH]c(=O)c(C(=O)OCc3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C18H15NO6/c20-14-3-1-2-13-11(14)7-12(17(21)19-13)18(22)23-8-10-4-5-15-16(6-10)25-9-24-15/h4-7H,1-3,8-9H2,(H,19,21)
InChIKeyKZMWCLCKUFJHBB-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.98
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 71938484) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID71938484
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESO=C1CCCc2[nH]c(=O)c(C(=O)OCc3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C18H15NO6/c20-14-3-1-2-13-11(14)7-12(17(21)19-13)18(22)23-8-10-4-5-15-16(6-10)25-9-24-15/h4-7H,1-3,8-9H2,(H,19,21)
InChIKeyKZMWCLCKUFJHBB-UHFFFAOYSA-N
XLogP1.98
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 154748320
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 66495485
ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 584648
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
CID 55313867
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
CID 10216752
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (CID 71938484) is 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is O=C1CCCc2[nH]c(=O)c(C(=O)OCc3ccc4c(c3)OCO4)cc21.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is KZMWCLCKUFJHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c20-14-3-1-2-13-11(14)7-12(17(21)19-13)18(22)23-8-10-4-5-15-16(6-10)25-9-24-15/h4-7H,1-3,8-9H2,(H,19,21).
What are the key properties of 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 71938484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).