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

C10H12BrNO2 — CID 135394785

IUPAC3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1=C2CCCCC2=CNC1Br
InChIInChI=1S/C10H12BrNO2/c11-9-8(10(13)14)7-4-2-1-3-6(7)5-12-9/h5,9,12H,1-4H2,(H,13,14)
InChIKeyPWAYUPYJEAMKQY-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.15
Rot. Bonds1

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

3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid (PubChem CID 135394785) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
PubChem CID135394785
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1=C2CCCCC2=CNC1Br
InChIInChI=1S/C10H12BrNO2/c11-9-8(10(13)14)7-4-2-1-3-6(7)5-12-9/h5,9,12H,1-4H2,(H,13,14)
InChIKeyPWAYUPYJEAMKQY-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.15
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

3-Hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
CID 14494727
2,3,5,6,7,8-Hexahydroisoquinoline-4-carboxylic acid
CID 141055296
Methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394068
3-Chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
CID 135395676
3-Bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
CID 137347384

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid (CID 135394785) is 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid is O=C(O)C1=C2CCCCC2=CNC1Br.
What is the InChIKey of 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
The InChIKey is PWAYUPYJEAMKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/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-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid has a molecular weight of 258.11 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 135394785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).