2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid

C11H12BrNO2 — CID 117042642

IUPAC2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid
SMILESCN(c1ccccc1Br)C1CC1C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-13(10-6-7(10)11(14)15)9-5-3-2-4-8(9)12/h2-5,7,10H,6H2,1H3,(H,14,15)
InChIKeyNBCOWRUPYOULJE-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.36
Rot. Bonds3

About 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid

2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid (PubChem CID 117042642) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid
PubChem CID117042642
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid
SMILESCN(c1ccccc1Br)C1CC1C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-13(10-6-7(10)11(14)15)9-5-3-2-4-8(9)12/h2-5,7,10H,6H2,1H3,(H,14,15)
InChIKeyNBCOWRUPYOULJE-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid (CID 117042642) is 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid is CN(c1ccccc1Br)C1CC1C(=O)O.
What is the InChIKey of 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid?
The InChIKey is NBCOWRUPYOULJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-13(10-6-7(10)11(14)15)9-5-3-2-4-8(9)12/h2-5,7,10H,6H2,1H3,(H,14,15).
What are the key properties of 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid?
2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid has a molecular weight of 270.13 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117042642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).