(5S,7R)-2-bromo-1-(bromomethyl)adamantane

C11H16Br2 — CID 11174290

IUPAC(5S,7R)-2-bromo-1-(bromomethyl)adamantane
SMILESBrCC12C[C@@H]3CC(C[C@@H](C3)C1)C2Br
InChIInChI=1S/C11H16Br2/c12-6-11-4-7-1-8(5-11)3-9(2-7)10(11)13/h7-10H,1-6H2/t7-,8+,9?,10?,11?
InChIKeyZYEKTEHAZSXMHK-ZACHXXIVSA-N
MW308.06 g/mol
LogP3.97
Rot. Bonds1

About (5S,7R)-2-bromo-1-(bromomethyl)adamantane

(5S,7R)-2-bromo-1-(bromomethyl)adamantane (PubChem CID 11174290) has the molecular formula C11H16Br2 and a molecular weight of 308.06 g/mol. Its IUPAC name is (5S,7R)-2-bromo-1-(bromomethyl)adamantane.

Molecular Properties

Compound Name(5S,7R)-2-bromo-1-(bromomethyl)adamantane
PubChem CID11174290
Molecular FormulaC11H16Br2
Molecular Weight308.06 g/mol
Exact Mass305.96
IUPAC Name(5S,7R)-2-bromo-1-(bromomethyl)adamantane
SMILESBrCC12C[C@@H]3CC(C[C@@H](C3)C1)C2Br
InChIInChI=1S/C11H16Br2/c12-6-11-4-7-1-8(5-11)3-9(2-7)10(11)13/h7-10H,1-6H2/t7-,8+,9?,10?,11?
InChIKeyZYEKTEHAZSXMHK-ZACHXXIVSA-N
XLogP3.97
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 ≤ 53.97
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

(2S,5S,7S)-1-(hydroxymethyl)adamantan-2-ol
CID 124583912
(5S,7R)-1-(hydroxymethyl)adamantan-2-ol
CID 102508156
(1R)-1-(1-adamantyl)-2-bromoethanol
CID 10106600
1-(1-adamantyl)-2-bromoethanol
CID 3556633
1-propyladamantan-2-amine
CID 141138737
1-(3-hydroxypropyl)adamantan-2-ol
CID 73302392
1,4-dibromoadamantane
CID 4533350
5-(1-adamantyl)adamantan-2-ol
CID 68898703
(2R,5S,7S)-1,2-difluoroadamantane
CID 98537556
CID 173183880
CID 173183880
bis(1-adamantyl)methanimine
CID 87876115
1-aminoadamantan-2-ol
CID 12563267

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-bromo-1-(bromomethyl)adamantane?
The IUPAC name of (5S,7R)-2-bromo-1-(bromomethyl)adamantane (CID 11174290) is (5S,7R)-2-bromo-1-(bromomethyl)adamantane.
What is the SMILES notation for (5S,7R)-2-bromo-1-(bromomethyl)adamantane?
The canonical SMILES for (5S,7R)-2-bromo-1-(bromomethyl)adamantane is BrCC12C[C@@H]3CC(C[C@@H](C3)C1)C2Br.
What is the InChIKey of (5S,7R)-2-bromo-1-(bromomethyl)adamantane?
The InChIKey is ZYEKTEHAZSXMHK-ZACHXXIVSA-N. The full InChI is InChI=1S/C11H16Br2/c12-6-11-4-7-1-8(5-11)3-9(2-7)10(11)13/h7-10H,1-6H2/t7-,8+,9?,10?,11?.
What are the key properties of (5S,7R)-2-bromo-1-(bromomethyl)adamantane?
(5S,7R)-2-bromo-1-(bromomethyl)adamantane has a molecular weight of 308.06 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-2-bromo-1-(bromomethyl)adamantane is sourced from PubChem (CID 11174290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).