1-bromo-3-(bromomethyl)adamantane

C11H16Br2 — CID 2769712

IUPAC1-bromo-3-(bromomethyl)adamantane
SMILESBrCC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C11H16Br2/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9H,1-7H2
InChIKeySKQVGBXLHPBGHY-UHFFFAOYSA-N
MW308.06 g/mol
LogP4.12
Rot. Bonds1

About 1-bromo-3-(bromomethyl)adamantane

1-bromo-3-(bromomethyl)adamantane (PubChem CID 2769712) has the molecular formula C11H16Br2 and a molecular weight of 308.06 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)adamantane.

Molecular Properties

Compound Name1-bromo-3-(bromomethyl)adamantane
PubChem CID2769712
Molecular FormulaC11H16Br2
Molecular Weight308.06 g/mol
Exact Mass305.96
IUPAC Name1-bromo-3-(bromomethyl)adamantane
SMILESBrCC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C11H16Br2/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9H,1-7H2
InChIKeySKQVGBXLHPBGHY-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.06
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Bromoadamantane
CID 79106
1-Bromo-3,5-dimethyladamantane
CID 98317
1,3-Dibromoadamantane
CID 265790
1-(Bromomethyl)adamantane
CID 1416304
1-(2-Bromoethyl)adamantane
CID 1416305
1-Bromo-3-methyladamantane
CID 429462
1,3,5-Tribromoadamantane
CID 1187392
1,3-Dibromo-5,7-dimethyladamantane
CID 3631777
1-Dibromomethyl-adamantane
CID 5097505
1-(3-Bromopropyl)adamantane
CID 12118608
1-Bromo-3-ethyladamantane
CID 2735567
1-Bromo-3-isopropyladamantane
CID 2825186

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)adamantane?
The IUPAC name of 1-bromo-3-(bromomethyl)adamantane (CID 2769712) is 1-bromo-3-(bromomethyl)adamantane.
What is the SMILES notation for 1-bromo-3-(bromomethyl)adamantane?
The canonical SMILES for 1-bromo-3-(bromomethyl)adamantane is BrCC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 1-bromo-3-(bromomethyl)adamantane?
The InChIKey is SKQVGBXLHPBGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9H,1-7H2.
What are the key properties of 1-bromo-3-(bromomethyl)adamantane?
1-bromo-3-(bromomethyl)adamantane has a molecular weight of 308.06 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(bromomethyl)adamantane is sourced from PubChem (CID 2769712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).