7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H18BrNO2 — CID 66479121

IUPAC7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(CN2C3CCC2C(C(=O)O)C3)ccc1Br
InChIInChI=1S/C15H18BrNO2/c1-9-6-10(2-4-13(9)16)8-17-11-3-5-14(17)12(7-11)15(18)19/h2,4,6,11-12,14H,3,5,7-8H2,1H3,(H,18,19)
InChIKeyKNUJDTXEKIHJLJ-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.20
Rot. Bonds3

About 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 66479121) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID66479121
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(CN2C3CCC2C(C(=O)O)C3)ccc1Br
InChIInChI=1S/C15H18BrNO2/c1-9-6-10(2-4-13(9)16)8-17-11-3-5-14(17)12(7-11)15(18)19/h2,4,6,11-12,14H,3,5,7-8H2,1H3,(H,18,19)
InChIKeyKNUJDTXEKIHJLJ-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 66479121) is 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(CN2C3CCC2C(C(=O)O)C3)ccc1Br.
What is the InChIKey of 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KNUJDTXEKIHJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-9-6-10(2-4-13(9)16)8-17-11-3-5-14(17)12(7-11)15(18)19/h2,4,6,11-12,14H,3,5,7-8H2,1H3,(H,18,19).
What are the key properties of 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 324.22 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 66479121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).