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

C10H9Cl2NO2 — CID 140763138

IUPAC4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1NCc2ccccc2C1(Cl)Cl
InChIInChI=1S/C10H9Cl2NO2/c11-10(12)7-4-2-1-3-6(7)5-13-8(10)9(14)15/h1-4,8,13H,5H2,(H,14,15)
InChIKeyIJKLKLDZSILSBG-UHFFFAOYSA-N
MW246.09 g/mol
LogP1.87
Rot. Bonds1

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

4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 140763138) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID140763138
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1NCc2ccccc2C1(Cl)Cl
InChIInChI=1S/C10H9Cl2NO2/c11-10(12)7-4-2-1-3-6(7)5-13-8(10)9(14)15/h1-4,8,13H,5H2,(H,14,15)
InChIKeyIJKLKLDZSILSBG-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-dichloro-2,3-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

Related Compounds

1-hydroxy-2,3-dihydroisoindole-1-carboxylic acid
CID 178078073
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
4-oxo-2,3-dihydro-1H-isoquinoline-3-carboxylic acid
CID 87801602
1-phenyl-2,3-dihydroisoindol-1-ol
CID 154123924
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130707262
2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid
CID 68682862
(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67733183
1,2-dimethyl-2,3-dihydroindene-1-carboxylic acid
CID 70198956
1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
CID 166510836
triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate
CID 135020667
(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130739668

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid (CID 140763138) is 4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1NCc2ccccc2C1(Cl)Cl.
What is the InChIKey of 4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IJKLKLDZSILSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c11-10(12)7-4-2-1-3-6(7)5-13-8(10)9(14)15/h1-4,8,13H,5H2,(H,14,15).
What are the key properties of 4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid?
4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 246.09 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-2,3-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 140763138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).