4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid

C13H12BrNO3 — CID 114604589

IUPAC4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCOc1cccc(-n2cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C13H12BrNO3/c1-2-18-11-5-3-4-10(7-11)15-8-9(14)6-12(15)13(16)17/h3-8H,2H2,1H3,(H,16,17)
InChIKeyDONSDRKYHUOPKR-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid

4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 114604589) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID114604589
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCOc1cccc(-n2cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C13H12BrNO3/c1-2-18-11-5-3-4-10(7-11)15-8-9(14)6-12(15)13(16)17/h3-8H,2H2,1H3,(H,16,17)
InChIKeyDONSDRKYHUOPKR-UHFFFAOYSA-N
XLogP3.34
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
CID 114603565
4-bromo-1-[3-(methoxymethyl)phenyl]pyrrole-2-carboxylic acid
CID 114604431
3-(3-ethoxyphenyl)triazole-4-carboxylic acid
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4-bromo-1-(2,6-dichlorophenyl)pyrrole-2-carboxylic acid
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1-(3-bromophenyl)pyrrole-2-carboxylic acid
CID 43477066
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4-bromo-2-(3-ethoxyphenoxy)benzoic acid
CID 62335777
5-(1-deuterioethyl)-1-(3-ethoxyphenyl)pyridin-2-one
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1-(4-bromophenyl)-2-(3-ethoxyphenoxy)ethanone
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CID 20992717

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid (CID 114604589) is 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid is CCOc1cccc(-n2cc(Br)cc2C(=O)O)c1.
What is the InChIKey of 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is DONSDRKYHUOPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-18-11-5-3-4-10(7-11)15-8-9(14)6-12(15)13(16)17/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid?
4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).