chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C10H10ClNO2 — CID 174797587

IUPACchloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCl)C1Cc2ccccc2CN1
InChIInChI=1S/C10H10ClNO2/c11-14-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-4,9,12H,5-6H2
InChIKeyLWGVLNAIJMAVBZ-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.40
Rot. Bonds1

About chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 174797587) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namechloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID174797587
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Namechloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCl)C1Cc2ccccc2CN1
InChIInChI=1S/C10H10ClNO2/c11-14-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-4,9,12H,5-6H2
InChIKeyLWGVLNAIJMAVBZ-UHFFFAOYSA-N
XLogP1.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate 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

azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026
2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13044270
2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 115942211
cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895732
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one
CID 116549661
(4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895739
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one
CID 116549750
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-en-1-one
CID 116549670
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895708
octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63540314

Frequently Asked Questions

What is the IUPAC name of chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 174797587) is chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is O=C(OCl)C1Cc2ccccc2CN1.
What is the InChIKey of chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is LWGVLNAIJMAVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-14-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-4,9,12H,5-6H2.
What are the key properties of chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 211.65 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 174797587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).