1,2,2-tribromoadamantane

C10H13Br3 — CID 54362251

IUPAC1,2,2-tribromoadamantane
SMILESBrC12CC3CC(CC(C3)C1(Br)Br)C2
InChIInChI=1S/C10H13Br3/c11-9-4-6-1-7(5-9)3-8(2-6)10(9,12)13/h6-8H,1-5H2
InChIKeyUNHZYUSTXMPGKZ-UHFFFAOYSA-N
MW372.93 g/mol
LogP4.45
Rot. Bonds

About 1,2,2-tribromoadamantane

1,2,2-tribromoadamantane (PubChem CID 54362251) has the molecular formula C10H13Br3 and a molecular weight of 372.93 g/mol. Its IUPAC name is 1,2,2-tribromoadamantane.

Molecular Properties

Compound Name1,2,2-tribromoadamantane
PubChem CID54362251
Molecular FormulaC10H13Br3
Molecular Weight372.93 g/mol
Exact Mass369.86
IUPAC Name1,2,2-tribromoadamantane
SMILESBrC12CC3CC(CC(C3)C1(Br)Br)C2
InChIInChI=1S/C10H13Br3/c11-9-4-6-1-7(5-9)3-8(2-6)10(9,12)13/h6-8H,1-5H2
InChIKeyUNHZYUSTXMPGKZ-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 54.45
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-tribromoadamantane?
The IUPAC name of 1,2,2-tribromoadamantane (CID 54362251) is 1,2,2-tribromoadamantane.
What is the SMILES notation for 1,2,2-tribromoadamantane?
The canonical SMILES for 1,2,2-tribromoadamantane is BrC12CC3CC(CC(C3)C1(Br)Br)C2.
What is the InChIKey of 1,2,2-tribromoadamantane?
The InChIKey is UNHZYUSTXMPGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br3/c11-9-4-6-1-7(5-9)3-8(2-6)10(9,12)13/h6-8H,1-5H2.
What are the key properties of 1,2,2-tribromoadamantane?
1,2,2-tribromoadamantane has a molecular weight of 372.93 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tribromoadamantane is sourced from PubChem (CID 54362251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).