3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid

C11H12ClNO2 — CID 96603656

IUPAC3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
SMILESCc1nc(Cl)c(C(=O)O)c2c1CCCC2
InChIInChI=1S/C11H12ClNO2/c1-6-7-4-2-3-5-8(7)9(11(14)15)10(12)13-6/h2-5H2,1H3,(H,14,15)
InChIKeyQZVHXXALWVNVKR-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.62
Rot. Bonds1

About 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid

3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid (PubChem CID 96603656) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
PubChem CID96603656
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
SMILESCc1nc(Cl)c(C(=O)O)c2c1CCCC2
InChIInChI=1S/C11H12ClNO2/c1-6-7-4-2-3-5-8(7)9(11(14)15)10(12)13-6/h2-5H2,1H3,(H,14,15)
InChIKeyQZVHXXALWVNVKR-UHFFFAOYSA-N
XLogP2.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid
CID 96591763
5-bromo-6-chloro-2,4-dimethylpyridine-3-carboxylic acid
CID 83668119
3-chloro-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-4-carboxylic acid
CID 96612804
7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile
CID 82624606
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 171787705
7-bromo-5-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 55192211
1,4-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid
CID 63462653
2-bromo-6-chloro-4-methylpyridine-3-carboxylic acid
CID 168844397
3-methyl-5,6,7,8-tetrahydroquinoxaline-2-carboxylic acid
CID 10330209
7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 752870
5,6-dimethyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 60985060

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid (CID 96603656) is 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid is Cc1nc(Cl)c(C(=O)O)c2c1CCCC2.
What is the InChIKey of 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid?
The InChIKey is QZVHXXALWVNVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-6-7-4-2-3-5-8(7)9(11(14)15)10(12)13-6/h2-5H2,1H3,(H,14,15).
What are the key properties of 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid?
3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid has a molecular weight of 225.67 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 96603656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).