2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline

C9H12BrN — CID 150478285

IUPAC2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESBrN1CCC2CC=CC=C2C1
InChIInChI=1S/C9H12BrN/c10-11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4,8H,3,5-7H2
InChIKeyHTGOBRKCBRZBOQ-UHFFFAOYSA-N
MW214.11 g/mol
LogP2.50
Rot. Bonds

About 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline

2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline (PubChem CID 150478285) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline
PubChem CID150478285
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESBrN1CCC2CC=CC=C2C1
InChIInChI=1S/C9H12BrN/c10-11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4,8H,3,5-7H2
InChIKeyHTGOBRKCBRZBOQ-UHFFFAOYSA-N
XLogP2.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline?
The IUPAC name of 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline (CID 150478285) is 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline?
The canonical SMILES for 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline is BrN1CCC2CC=CC=C2C1.
What is the InChIKey of 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline?
The InChIKey is HTGOBRKCBRZBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c10-11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4,8H,3,5-7H2.
What are the key properties of 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline?
2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline has a molecular weight of 214.11 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 150478285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).