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

C11H11NO4 — CID 16653142

IUPACmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c1=O)CCCC2=O
InChIInChI=1S/C11H11NO4/c1-16-11(15)7-5-6-8(12-10(7)14)3-2-4-9(6)13/h5H,2-4H2,1H3,(H,12,14)
InChIKeyNNYXUVSUSOCWRL-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.68
Rot. Bonds1

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

methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 16653142) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID16653142
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c1=O)CCCC2=O
InChIInChI=1S/C11H11NO4/c1-16-11(15)7-5-6-8(12-10(7)14)3-2-4-9(6)13/h5H,2-4H2,1H3,(H,12,14)
InChIKeyNNYXUVSUSOCWRL-UHFFFAOYSA-N
XLogP0.68
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (CID 16653142) is methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)c1cc2c([nH]c1=O)CCCC2=O.
What is the InChIKey of methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NNYXUVSUSOCWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-11(15)7-5-6-8(12-10(7)14)3-2-4-9(6)13/h5H,2-4H2,1H3,(H,12,14).
What are the key properties of methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 16653142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).