methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate

C18H17NO4 — CID 44825784

IUPACmethyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(n(Cc3ccccc3)c1=O)CCCC2=O
InChIInChI=1S/C18H17NO4/c1-23-18(22)14-10-13-15(8-5-9-16(13)20)19(17(14)21)11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3
InChIKeyBHVZPYRQWPSOIT-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.20
Rot. Bonds3

About methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate

methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate (PubChem CID 44825784) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
PubChem CID44825784
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(n(Cc3ccccc3)c1=O)CCCC2=O
InChIInChI=1S/C18H17NO4/c1-23-18(22)14-10-13-15(8-5-9-16(13)20)19(17(14)21)11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3
InChIKeyBHVZPYRQWPSOIT-UHFFFAOYSA-N
XLogP2.20
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate (CID 44825784) is methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate is COC(=O)c1cc2c(n(Cc3ccccc3)c1=O)CCCC2=O.
What is the InChIKey of methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The InChIKey is BHVZPYRQWPSOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-18(22)14-10-13-15(8-5-9-16(13)20)19(17(14)21)11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3.
What are the key properties of methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate is sourced from PubChem (CID 44825784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).