4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid

C8H7BrN2O2 — CID 68580005

IUPAC4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1[nH]c(C(=O)O)c(C#N)c1Br
InChIInChI=1S/C8H7BrN2O2/c1-2-5-6(9)4(3-10)7(11-5)8(12)13/h11H,2H2,1H3,(H,12,13)
InChIKeyLMUFVEOACOLCCP-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.91
Rot. Bonds2

About 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid

4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 68580005) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid
PubChem CID68580005
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1[nH]c(C(=O)O)c(C#N)c1Br
InChIInChI=1S/C8H7BrN2O2/c1-2-5-6(9)4(3-10)7(11-5)8(12)13/h11H,2H2,1H3,(H,12,13)
InChIKeyLMUFVEOACOLCCP-UHFFFAOYSA-N
XLogP1.91
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid (CID 68580005) is 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid is CCc1[nH]c(C(=O)O)c(C#N)c1Br.
What is the InChIKey of 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is LMUFVEOACOLCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c1-2-5-6(9)4(3-10)7(11-5)8(12)13/h11H,2H2,1H3,(H,12,13).
What are the key properties of 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid?
4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 243.06 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 68580005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).