3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid

C10H13NO2 — CID 66881970

IUPAC3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCC2CC=CC=C2C1
InChIInChI=1S/C10H13NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4,8H,3,5-7H2,(H,12,13)
InChIKeyCQASWQMEHDUZSJ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.87
Rot. Bonds

About 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid

3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 66881970) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid
PubChem CID66881970
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCC2CC=CC=C2C1
InChIInChI=1S/C10H13NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4,8H,3,5-7H2,(H,12,13)
InChIKeyCQASWQMEHDUZSJ-UHFFFAOYSA-N
XLogP1.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid (CID 66881970) is 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCC2CC=CC=C2C1.
What is the InChIKey of 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is CQASWQMEHDUZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4,8H,3,5-7H2,(H,12,13).
What are the key properties of 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid?
3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 66881970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).