2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid

C12H15BrN2O2 — CID 107142956

IUPAC2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid
SMILESCc1cccc(NC2(CC(=O)O)CNC2)c1Br
InChIInChI=1S/C12H15BrN2O2/c1-8-3-2-4-9(11(8)13)15-12(5-10(16)17)6-14-7-12/h2-4,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyLMFKLGBXMFDENU-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.99
Rot. Bonds4

About 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid

2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid (PubChem CID 107142956) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid
PubChem CID107142956
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid
SMILESCc1cccc(NC2(CC(=O)O)CNC2)c1Br
InChIInChI=1S/C12H15BrN2O2/c1-8-3-2-4-9(11(8)13)15-12(5-10(16)17)6-14-7-12/h2-4,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyLMFKLGBXMFDENU-UHFFFAOYSA-N
XLogP1.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid (CID 107142956) is 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid is Cc1cccc(NC2(CC(=O)O)CNC2)c1Br.
What is the InChIKey of 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid?
The InChIKey is LMFKLGBXMFDENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-8-3-2-4-9(11(8)13)15-12(5-10(16)17)6-14-7-12/h2-4,14-15H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid?
2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid has a molecular weight of 299.17 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-3-methylanilino)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).