1-bromo-2-methyl-3H-isoquinoline

C10H10BrN — CID 174848176

IUPAC1-bromo-2-methyl-3H-isoquinoline
SMILESCN1CC=c2ccccc2=C1Br
InChIInChI=1S/C10H10BrN/c1-12-7-6-8-4-2-3-5-9(8)10(12)11/h2-6H,7H2,1H3
InChIKeyRLKJLQZIPFNEIV-UHFFFAOYSA-N
MW224.10 g/mol
LogP0.87
Rot. Bonds

About 1-bromo-2-methyl-3H-isoquinoline

1-bromo-2-methyl-3H-isoquinoline (PubChem CID 174848176) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 1-bromo-2-methyl-3H-isoquinoline.

Molecular Properties

Compound Name1-bromo-2-methyl-3H-isoquinoline
PubChem CID174848176
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name1-bromo-2-methyl-3H-isoquinoline
SMILESCN1CC=c2ccccc2=C1Br
InChIInChI=1S/C10H10BrN/c1-12-7-6-8-4-2-3-5-9(8)10(12)11/h2-6H,7H2,1H3
InChIKeyRLKJLQZIPFNEIV-UHFFFAOYSA-N
XLogP0.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1-methyl-2H-pyridine
CID 12506167
2,3-dimethyl-3H-isoquinoline
CID 409149
2-methyl-3H-isoquinoline
CID 22098179
2,4-dimethyl-6H-isoquinoline
CID 22965486
2-Methyl-6-methylideneisoquinoline
CID 23423830
6-bromo-4-ethenyl-1-methyl-2H-pyridine
CID 67309896
2-methyl-6H-isoquinoline
CID 90859730
6-bromo-1-ethyl-5-methyl-2H-pyridine
CID 124102703
6-bromo-5-methyl-1-propyl-2H-pyridine
CID 124102705
6-bromo-5-methyl-1-prop-2-enyl-2H-pyridine
CID 124102734
3-Methyl-2,4-dihydrobenzo[h][3]benzazepine
CID 138708569
2-cyclohexa-2,4-dien-1-ylidene-N,N-dimethylethanamine
CID 140975194

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-3H-isoquinoline?
The IUPAC name of 1-bromo-2-methyl-3H-isoquinoline (CID 174848176) is 1-bromo-2-methyl-3H-isoquinoline.
What is the SMILES notation for 1-bromo-2-methyl-3H-isoquinoline?
The canonical SMILES for 1-bromo-2-methyl-3H-isoquinoline is CN1CC=c2ccccc2=C1Br.
What is the InChIKey of 1-bromo-2-methyl-3H-isoquinoline?
The InChIKey is RLKJLQZIPFNEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-12-7-6-8-4-2-3-5-9(8)10(12)11/h2-6H,7H2,1H3.
What are the key properties of 1-bromo-2-methyl-3H-isoquinoline?
1-bromo-2-methyl-3H-isoquinoline has a molecular weight of 224.10 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3H-isoquinoline is sourced from PubChem (CID 174848176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).