1,2,2,3-tetrabromoadamantane

C10H12Br4 — CID 57248086

IUPAC1,2,2,3-tetrabromoadamantane
SMILESBrC12CC3CC(C1)CC(Br)(C3)C2(Br)Br
InChIInChI=1S/C10H12Br4/c11-8-2-6-1-7(4-8)5-9(12,3-6)10(8,13)14/h6-7H,1-5H2
InChIKeyRVDSNHLUZAIOFS-UHFFFAOYSA-N
MW451.82 g/mol
LogP4.96
Rot. Bonds

About 1,2,2,3-tetrabromoadamantane

1,2,2,3-tetrabromoadamantane (PubChem CID 57248086) has the molecular formula C10H12Br4 and a molecular weight of 451.82 g/mol. Its IUPAC name is 1,2,2,3-tetrabromoadamantane.

Molecular Properties

Compound Name1,2,2,3-tetrabromoadamantane
PubChem CID57248086
Molecular FormulaC10H12Br4
Molecular Weight451.82 g/mol
Exact Mass447.77
IUPAC Name1,2,2,3-tetrabromoadamantane
SMILESBrC12CC3CC(C1)CC(Br)(C3)C2(Br)Br
InChIInChI=1S/C10H12Br4/c11-8-2-6-1-7(4-8)5-9(12,3-6)10(8,13)14/h6-7H,1-5H2
InChIKeyRVDSNHLUZAIOFS-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.82
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,2,3-tetrabromoadamantane?
The IUPAC name of 1,2,2,3-tetrabromoadamantane (CID 57248086) is 1,2,2,3-tetrabromoadamantane.
What is the SMILES notation for 1,2,2,3-tetrabromoadamantane?
The canonical SMILES for 1,2,2,3-tetrabromoadamantane is BrC12CC3CC(C1)CC(Br)(C3)C2(Br)Br.
What is the InChIKey of 1,2,2,3-tetrabromoadamantane?
The InChIKey is RVDSNHLUZAIOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br4/c11-8-2-6-1-7(4-8)5-9(12,3-6)10(8,13)14/h6-7H,1-5H2.
What are the key properties of 1,2,2,3-tetrabromoadamantane?
1,2,2,3-tetrabromoadamantane has a molecular weight of 451.82 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3-tetrabromoadamantane is sourced from PubChem (CID 57248086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).