2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid

C13H12BrNO2 — CID 116993878

IUPAC2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid
SMILESCc1c(Br)c2ccccn2c1C1CC1C(=O)O
InChIInChI=1S/C13H12BrNO2/c1-7-11(14)10-4-2-3-5-15(10)12(7)8-6-9(8)13(16)17/h2-5,8-9H,6H2,1H3,(H,16,17)
InChIKeyIJPZTBSYJCRMAO-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.20
Rot. Bonds2

About 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid

2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid (PubChem CID 116993878) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid
PubChem CID116993878
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid
SMILESCc1c(Br)c2ccccn2c1C1CC1C(=O)O
InChIInChI=1S/C13H12BrNO2/c1-7-11(14)10-4-2-3-5-15(10)12(7)8-6-9(8)13(16)17/h2-5,8-9H,6H2,1H3,(H,16,17)
InChIKeyIJPZTBSYJCRMAO-UHFFFAOYSA-N
XLogP3.20
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid (CID 116993878) is 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid is Cc1c(Br)c2ccccn2c1C1CC1C(=O)O.
What is the InChIKey of 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid?
The InChIKey is IJPZTBSYJCRMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-7-11(14)10-4-2-3-5-15(10)12(7)8-6-9(8)13(16)17/h2-5,8-9H,6H2,1H3,(H,16,17).
What are the key properties of 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid?
2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid has a molecular weight of 294.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116993878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).