9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid

C13H24BrNO2 — CID 67473517

IUPAC9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid
SMILESCC1(Br)CCCCCC(C)(C(=O)O)CNCC1
InChIInChI=1S/C13H24BrNO2/c1-12(11(16)17)6-4-3-5-7-13(2,14)8-9-15-10-12/h15H,3-10H2,1-2H3,(H,16,17)
InChIKeyCRISJAZVMXQUFT-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.17
Rot. Bonds1

About 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid

9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid (PubChem CID 67473517) has the molecular formula C13H24BrNO2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid.

Molecular Properties

Compound Name9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid
PubChem CID67473517
Molecular FormulaC13H24BrNO2
Molecular Weight306.24 g/mol
Exact Mass305.10
IUPAC Name9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid
SMILESCC1(Br)CCCCCC(C)(C(=O)O)CNCC1
InChIInChI=1S/C13H24BrNO2/c1-12(11(16)17)6-4-3-5-7-13(2,14)8-9-15-10-12/h15H,3-10H2,1-2H3,(H,16,17)
InChIKeyCRISJAZVMXQUFT-UHFFFAOYSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid?
The IUPAC name of 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid (CID 67473517) is 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid.
What is the SMILES notation for 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid?
The canonical SMILES for 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid is CC1(Br)CCCCCC(C)(C(=O)O)CNCC1.
What is the InChIKey of 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid?
The InChIKey is CRISJAZVMXQUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO2/c1-12(11(16)17)6-4-3-5-7-13(2,14)8-9-15-10-12/h15H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid?
9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3,9-dimethyl-azacycloundecane-3-carboxylic acid is sourced from PubChem (CID 67473517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).