7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene

C12H14BrClO2 — CID 105057519

IUPAC7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc(Br)c(OC)c2c1CCCC2Cl
InChIInChI=1S/C12H14BrClO2/c1-15-10-6-8(13)12(16-2)11-7(10)4-3-5-9(11)14/h6,9H,3-5H2,1-2H3
InChIKeyPBXLFYORFDISAI-UHFFFAOYSA-N
MW305.60 g/mol
LogP4.08
Rot. Bonds2

About 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene

7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 105057519) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID105057519
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc(Br)c(OC)c2c1CCCC2Cl
InChIInChI=1S/C12H14BrClO2/c1-15-10-6-8(13)12(16-2)11-7(10)4-3-5-9(11)14/h6,9H,3-5H2,1-2H3
InChIKeyPBXLFYORFDISAI-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene (CID 105057519) is 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene is COc1cc(Br)c(OC)c2c1CCCC2Cl.
What is the InChIKey of 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is PBXLFYORFDISAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-15-10-6-8(13)12(16-2)11-7(10)4-3-5-9(11)14/h6,9H,3-5H2,1-2H3.
What are the key properties of 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene?
7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 305.60 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 105057519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).