(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid

C12H17BrO2 — CID 6927330

IUPAC(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](CC(CBr)(C3)C1)C2
InChIInChI=1S/C12H17BrO2/c13-7-11-2-8-1-9(3-11)5-12(4-8,6-11)10(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9-,11?,12?/m0/s1
InChIKeySQQIKWVDOVKLTI-CRRMYELQSA-N
MW273.17 g/mol
LogP3.05
Rot. Bonds2

About (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid

(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid (PubChem CID 6927330) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
PubChem CID6927330
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](CC(CBr)(C3)C1)C2
InChIInChI=1S/C12H17BrO2/c13-7-11-2-8-1-9(3-11)5-12(4-8,6-11)10(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9-,11?,12?/m0/s1
InChIKeySQQIKWVDOVKLTI-CRRMYELQSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.05
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 (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid?
The IUPAC name of (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid (CID 6927330) is (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid?
The canonical SMILES for (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@@H](CC(CBr)(C3)C1)C2.
What is the InChIKey of (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid?
The InChIKey is SQQIKWVDOVKLTI-CRRMYELQSA-N. The full InChI is InChI=1S/C12H17BrO2/c13-7-11-2-8-1-9(3-11)5-12(4-8,6-11)10(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9-,11?,12?/m0/s1.
What are the key properties of (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid?
(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid has a molecular weight of 273.17 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 6927330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).