3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline

C10H12BrNO — CID 154352348

IUPAC3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline
SMILESCOc1nc(Br)cc2c1CCCC2
InChIInChI=1S/C10H12BrNO/c1-13-10-8-5-3-2-4-7(8)6-9(11)12-10/h6H,2-5H2,1H3
InChIKeyIWZXWXGHLHIYCD-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.73
Rot. Bonds1

About 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline

3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline (PubChem CID 154352348) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline
PubChem CID154352348
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline
SMILESCOc1nc(Br)cc2c1CCCC2
InChIInChI=1S/C10H12BrNO/c1-13-10-8-5-3-2-4-7(8)6-9(11)12-10/h6H,2-5H2,1H3
InChIKeyIWZXWXGHLHIYCD-UHFFFAOYSA-N
XLogP2.73
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 84712949
4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 84712946
5-bromo-7-methoxy-1,2,3,4-tetrahydrophenanthrene
CID 171477304
1-(4-bromo-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 84715361
3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal
CID 117496048
3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal
CID 117496049
2,6-dibromo-4-methoxypyridine
CID 10901569
2,4-dimethoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 156555750
7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 117383062
2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117498092
4-methoxy-5,6,7,8-tetrahydroquinazoline-2-carboxylic acid
CID 105461530
6-bromo-4-(difluoromethyl)-2-methoxy-3-methylpyridine
CID 130068624

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline?
The IUPAC name of 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline (CID 154352348) is 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline.
What is the SMILES notation for 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline?
The canonical SMILES for 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline is COc1nc(Br)cc2c1CCCC2.
What is the InChIKey of 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline?
The InChIKey is IWZXWXGHLHIYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-13-10-8-5-3-2-4-7(8)6-9(11)12-10/h6H,2-5H2,1H3.
What are the key properties of 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline?
3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 242.12 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methoxy-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 154352348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).