methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

C11H13NO3 — CID 119054659

IUPACmethyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
SMILESCOC(=O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C11H13NO3/c1-15-11(14)9-8-5-3-2-4-7(8)6-12-10(9)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyIEMDYPWXUSEJHE-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.04
Rot. Bonds1

About methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate (PubChem CID 119054659) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
PubChem CID119054659
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
SMILESCOC(=O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C11H13NO3/c1-15-11(14)9-8-5-3-2-4-7(8)6-12-10(9)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyIEMDYPWXUSEJHE-UHFFFAOYSA-N
XLogP1.04
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-fluoro-3-oxo-2H-isoquinoline-4-carboxylate
CID 88021602
methyl 7-fluoro-3-oxo-2H-isoquinoline-4-carboxylate
CID 88021630
Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 356113
methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 130084002
methyl 5-(difluoromethyl)-4-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 130084014
methyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106312
Ethyl 3-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 583904
3-Hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
CID 14494727
Methyl 2-hydroxy-5-methylnicotinate
CID 12387732
Ethyl 2-hydroxy-5-methylnicotinate
CID 13004794
Ethyl 3-oxo-2,3-dihydroisoquinoline-4-carboxylate
CID 90412530
methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 91294486

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate (CID 119054659) is methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate is COC(=O)c1c2c(c[nH]c1=O)CCCC2.
What is the InChIKey of methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The InChIKey is IEMDYPWXUSEJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-11(14)9-8-5-3-2-4-7(8)6-12-10(9)13/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 119054659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).