1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene

C10H13Br — CID 583675

IUPAC1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene
SMILESBrC1C=CCC2CC=CCC12
InChIInChI=1S/C10H13Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-3,7-10H,4-6H2
InChIKeyXGKKMZCOPLFWQT-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.29
Rot. Bonds

About 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene

1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene (PubChem CID 583675) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene.

Molecular Properties

Compound Name1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene
PubChem CID583675
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene
SMILESBrC1C=CCC2CC=CCC12
InChIInChI=1S/C10H13Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-3,7-10H,4-6H2
InChIKeyXGKKMZCOPLFWQT-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene?
The IUPAC name of 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene (CID 583675) is 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene.
What is the SMILES notation for 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene?
The canonical SMILES for 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene is BrC1C=CCC2CC=CCC12.
What is the InChIKey of 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene?
The InChIKey is XGKKMZCOPLFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-3,7-10H,4-6H2.
What are the key properties of 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene?
1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene has a molecular weight of 213.12 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,4,4a,5,8,8a-hexahydronaphthalene is sourced from PubChem (CID 583675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).