3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid

C10H12ClNO2 — CID 135395676

IUPAC3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1=C2CCCCC2=CNC1Cl
InChIInChI=1S/C10H12ClNO2/c11-9-8(10(13)14)7-4-2-1-3-6(7)5-12-9/h5,9,12H,1-4H2,(H,13,14)
InChIKeyRLGLKLQTDSVFQS-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.99
Rot. Bonds1

About 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid

3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid (PubChem CID 135395676) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
PubChem CID135395676
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1=C2CCCCC2=CNC1Cl
InChIInChI=1S/C10H12ClNO2/c11-9-8(10(13)14)7-4-2-1-3-6(7)5-12-9/h5,9,12H,1-4H2,(H,13,14)
InChIKeyRLGLKLQTDSVFQS-UHFFFAOYSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid
CID 67516388
2,3,5,6,7,8-Hexahydroisoquinoline-4-carboxylic acid
CID 141055296
1,3-Dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride
CID 174943316
Methyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394739
3-Bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
CID 135394785
3-Chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
CID 135397392

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid (CID 135395676) is 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid is O=C(O)C1=C2CCCCC2=CNC1Cl.
What is the InChIKey of 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
The InChIKey is RLGLKLQTDSVFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-9-8(10(13)14)7-4-2-1-3-6(7)5-12-9/h5,9,12H,1-4H2,(H,13,14).
What are the key properties of 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid has a molecular weight of 213.66 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 135395676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).