2-bromo-2-(2-methyl-1-adamantyl)acetic acid

C13H19BrO2 — CID 87461971

IUPAC2-bromo-2-(2-methyl-1-adamantyl)acetic acid
SMILESCC1C2CC3CC(C2)CC1(C(Br)C(=O)O)C3
InChIInChI=1S/C13H19BrO2/c1-7-10-3-8-2-9(4-10)6-13(7,5-8)11(14)12(15)16/h7-11H,2-6H2,1H3,(H,15,16)
InChIKeyHWLMODXWOVBVDO-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.30
Rot. Bonds2

About 2-bromo-2-(2-methyl-1-adamantyl)acetic acid

2-bromo-2-(2-methyl-1-adamantyl)acetic acid (PubChem CID 87461971) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-bromo-2-(2-methyl-1-adamantyl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(2-methyl-1-adamantyl)acetic acid
PubChem CID87461971
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name2-bromo-2-(2-methyl-1-adamantyl)acetic acid
SMILESCC1C2CC3CC(C2)CC1(C(Br)C(=O)O)C3
InChIInChI=1S/C13H19BrO2/c1-7-10-3-8-2-9(4-10)6-13(7,5-8)11(14)12(15)16/h7-11H,2-6H2,1H3,(H,15,16)
InChIKeyHWLMODXWOVBVDO-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-bromo-2-(2-methyl-1-adamantyl)acetic acid?
The IUPAC name of 2-bromo-2-(2-methyl-1-adamantyl)acetic acid (CID 87461971) is 2-bromo-2-(2-methyl-1-adamantyl)acetic acid.
What is the SMILES notation for 2-bromo-2-(2-methyl-1-adamantyl)acetic acid?
The canonical SMILES for 2-bromo-2-(2-methyl-1-adamantyl)acetic acid is CC1C2CC3CC(C2)CC1(C(Br)C(=O)O)C3.
What is the InChIKey of 2-bromo-2-(2-methyl-1-adamantyl)acetic acid?
The InChIKey is HWLMODXWOVBVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-7-10-3-8-2-9(4-10)6-13(7,5-8)11(14)12(15)16/h7-11H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-bromo-2-(2-methyl-1-adamantyl)acetic acid?
2-bromo-2-(2-methyl-1-adamantyl)acetic acid has a molecular weight of 287.20 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2-methyl-1-adamantyl)acetic acid is sourced from PubChem (CID 87461971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).