2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C12H13NO3 — CID 14424106

IUPAC2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1c2ccccc2CN(C=O)C1C(=O)O
InChIInChI=1S/C12H13NO3/c1-8-10-5-3-2-4-9(10)6-13(7-14)11(8)12(15)16/h2-5,7-8,11H,6H2,1H3,(H,15,16)
InChIKeyHSYWGODMQYYWNM-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.22
Rot. Bonds2

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

2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 14424106) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID14424106
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1c2ccccc2CN(C=O)C1C(=O)O
InChIInChI=1S/C12H13NO3/c1-8-10-5-3-2-4-9(10)6-13(7-14)11(8)12(15)16/h2-5,7-8,11H,6H2,1H3,(H,15,16)
InChIKeyHSYWGODMQYYWNM-UHFFFAOYSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 14424106) is 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC1c2ccccc2CN(C=O)C1C(=O)O.
What is the InChIKey of 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HSYWGODMQYYWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-10-5-3-2-4-9(10)6-13(7-14)11(8)12(15)16/h2-5,7-8,11H,6H2,1H3,(H,15,16).
What are the key properties of 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 14424106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).