4,4a-dihydroisoquinoline-1-carboxylic acid

C10H9NO2 — CID 88988066

IUPAC4,4a-dihydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1=C2C=CC=CC2CC=N1
InChIInChI=1S/C10H9NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-4,6-7H,5H2,(H,12,13)
InChIKeyLDUXHJVIEVQCNK-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.54
Rot. Bonds1

About 4,4a-dihydroisoquinoline-1-carboxylic acid

4,4a-dihydroisoquinoline-1-carboxylic acid (PubChem CID 88988066) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4,4a-dihydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name4,4a-dihydroisoquinoline-1-carboxylic acid
PubChem CID88988066
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4,4a-dihydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1=C2C=CC=CC2CC=N1
InChIInChI=1S/C10H9NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-4,6-7H,5H2,(H,12,13)
InChIKeyLDUXHJVIEVQCNK-UHFFFAOYSA-N
XLogP1.54
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4a-dihydroisoquinoline-1-carboxylic acid?
The IUPAC name of 4,4a-dihydroisoquinoline-1-carboxylic acid (CID 88988066) is 4,4a-dihydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 4,4a-dihydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 4,4a-dihydroisoquinoline-1-carboxylic acid is O=C(O)C1=C2C=CC=CC2CC=N1.
What is the InChIKey of 4,4a-dihydroisoquinoline-1-carboxylic acid?
The InChIKey is LDUXHJVIEVQCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-4,6-7H,5H2,(H,12,13).
What are the key properties of 4,4a-dihydroisoquinoline-1-carboxylic acid?
4,4a-dihydroisoquinoline-1-carboxylic acid has a molecular weight of 175.19 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dihydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 88988066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).