5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid

C11H15BrN2O3 — CID 79113233

IUPAC5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESCCN(CC)C(=O)Cn1cc(C(=O)O)cc1Br
InChIInChI=1S/C11H15BrN2O3/c1-3-13(4-2)10(15)7-14-6-8(11(16)17)5-9(14)12/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyBMHWYVGXDGHDPO-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.82
Rot. Bonds5

About 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid

5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid (PubChem CID 79113233) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
PubChem CID79113233
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESCCN(CC)C(=O)Cn1cc(C(=O)O)cc1Br
InChIInChI=1S/C11H15BrN2O3/c1-3-13(4-2)10(15)7-14-6-8(11(16)17)5-9(14)12/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyBMHWYVGXDGHDPO-UHFFFAOYSA-N
XLogP1.82
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid (CID 79113233) is 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid is CCN(CC)C(=O)Cn1cc(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The InChIKey is BMHWYVGXDGHDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-3-13(4-2)10(15)7-14-6-8(11(16)17)5-9(14)12/h5-6H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid has a molecular weight of 303.16 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79113233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).