methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate

C14H14BrNO2 — CID 116993927

IUPACmethyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C)c(Br)c3ccccn23)CC1
InChIInChI=1S/C14H14BrNO2/c1-9-11(15)10-5-3-4-8-16(10)12(9)14(6-7-14)13(17)18-2/h3-5,8H,6-7H2,1-2H3
InChIKeyPOUGDJKWJYBCHY-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.21
Rot. Bonds2

About methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate

methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate (PubChem CID 116993927) has the molecular formula C14H14BrNO2 and a molecular weight of 308.17 g/mol. Its IUPAC name is methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate
PubChem CID116993927
Molecular FormulaC14H14BrNO2
Molecular Weight308.17 g/mol
Exact Mass307.02
IUPAC Namemethyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C)c(Br)c3ccccn23)CC1
InChIInChI=1S/C14H14BrNO2/c1-9-11(15)10-5-3-4-8-16(10)12(9)14(6-7-14)13(17)18-2/h3-5,8H,6-7H2,1-2H3
InChIKeyPOUGDJKWJYBCHY-UHFFFAOYSA-N
XLogP3.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate (CID 116993927) is methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2c(C)c(Br)c3ccccn23)CC1.
What is the InChIKey of methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate?
The InChIKey is POUGDJKWJYBCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-9-11(15)10-5-3-4-8-16(10)12(9)14(6-7-14)13(17)18-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate?
methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate has a molecular weight of 308.17 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 116993927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).