1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline

C11H14BrN — CID 146429959

IUPAC1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline
SMILESCC1C=C2C(=CC1)C=CN(C)C2Br
InChIInChI=1S/C11H14BrN/c1-8-3-4-9-5-6-13(2)11(12)10(9)7-8/h4-8,11H,3H2,1-2H3
InChIKeyOPTNGDZENZYQSV-UHFFFAOYSA-N
MW240.14 g/mol
LogP3.06
Rot. Bonds

About 1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline

1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline (PubChem CID 146429959) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is 1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline
PubChem CID146429959
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline
SMILESCC1C=C2C(=CC1)C=CN(C)C2Br
InChIInChI=1S/C11H14BrN/c1-8-3-4-9-5-6-13(2)11(12)10(9)7-8/h4-8,11H,3H2,1-2H3
InChIKeyOPTNGDZENZYQSV-UHFFFAOYSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline?
The IUPAC name of 1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline (CID 146429959) is 1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline?
The canonical SMILES for 1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline is CC1C=C2C(=CC1)C=CN(C)C2Br.
What is the InChIKey of 1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline?
The InChIKey is OPTNGDZENZYQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN/c1-8-3-4-9-5-6-13(2)11(12)10(9)7-8/h4-8,11H,3H2,1-2H3.
What are the key properties of 1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline?
1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline has a molecular weight of 240.14 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,7-dimethyl-6,7-dihydro-1H-isoquinoline is sourced from PubChem (CID 146429959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).