1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride

C10H10Cl3NO2 — CID 174943316

IUPAC1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=C2C=CCC=C2C(Cl)NC1Cl
InChIInChI=1S/C10H9Cl2NO2.ClH/c11-8-6-4-2-1-3-5(6)7(10(14)15)9(12)13-8;/h1,3-4,8-9,13H,2H2,(H,14,15);1H
InChIKeyMJHIAPPSSOTCJQ-UHFFFAOYSA-N
MW282.55 g/mol
LogP2.41
Rot. Bonds1

About 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride

1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride (PubChem CID 174943316) has the molecular formula C10H10Cl3NO2 and a molecular weight of 282.55 g/mol. Its IUPAC name is 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride
PubChem CID174943316
Molecular FormulaC10H10Cl3NO2
Molecular Weight282.55 g/mol
Exact Mass280.98
IUPAC Name1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=C2C=CCC=C2C(Cl)NC1Cl
InChIInChI=1S/C10H9Cl2NO2.ClH/c11-8-6-4-2-1-3-5(6)7(10(14)15)9(12)13-8;/h1,3-4,8-9,13H,2H2,(H,14,15);1H
InChIKeyMJHIAPPSSOTCJQ-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.55
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride?
The IUPAC name of 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride (CID 174943316) is 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1=C2C=CCC=C2C(Cl)NC1Cl.
What is the InChIKey of 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride?
The InChIKey is MJHIAPPSSOTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2.ClH/c11-8-6-4-2-1-3-5(6)7(10(14)15)9(12)13-8;/h1,3-4,8-9,13H,2H2,(H,14,15);1H.
What are the key properties of 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride?
1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride has a molecular weight of 282.55 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 174943316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).