1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

C11H13NO2 — CID 83963307

IUPAC1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
SMILESCC1NCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO2/c1-7-10-3-2-9(11(13)14)6-8(10)4-5-12-7/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)
InChIKeyMMBFGOXCLVMIMZ-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.59
Rot. Bonds1

About 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid (PubChem CID 83963307) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
PubChem CID83963307
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
SMILESCC1NCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO2/c1-7-10-3-2-9(11(13)14)6-8(10)4-5-12-7/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)
InChIKeyMMBFGOXCLVMIMZ-UHFFFAOYSA-N
XLogP1.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
The IUPAC name of 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid (CID 83963307) is 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
The canonical SMILES for 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid is CC1NCCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
The InChIKey is MMBFGOXCLVMIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-10-3-2-9(11(13)14)6-8(10)4-5-12-7/h2-3,6-7,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid is sourced from PubChem (CID 83963307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).