2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C16H15NO2 — CID 122412732

IUPAC2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C16H15NO2/c18-16(19)15-14-9-5-4-6-12(14)10-11-17(15)13-7-2-1-3-8-13/h1-9,15H,10-11H2,(H,18,19)
InChIKeyRVQLYDBNNCPEGT-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.88
Rot. Bonds2

About 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 122412732) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID122412732
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C16H15NO2/c18-16(19)15-14-9-5-4-6-12(14)10-11-17(15)13-7-2-1-3-8-13/h1-9,15H,10-11H2,(H,18,19)
InChIKeyRVQLYDBNNCPEGT-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 122412732) is 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1c1ccccc1.
What is the InChIKey of 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is RVQLYDBNNCPEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-16(19)15-14-9-5-4-6-12(14)10-11-17(15)13-7-2-1-3-8-13/h1-9,15H,10-11H2,(H,18,19).
What are the key properties of 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 122412732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).