3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid

C14H13BrN2O3 — CID 63112812

IUPAC3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCCn1cccc1C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H13BrN2O3/c1-2-17-8-4-7-11(17)13(18)16-12-9(14(19)20)5-3-6-10(12)15/h3-8H,2H2,1H3,(H,16,18)(H,19,20)
InChIKeyAMCZLSFAQGKJJE-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.22
Rot. Bonds4

About 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid

3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 63112812) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid
PubChem CID63112812
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCCn1cccc1C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H13BrN2O3/c1-2-17-8-4-7-11(17)13(18)16-12-9(14(19)20)5-3-6-10(12)15/h3-8H,2H2,1H3,(H,16,18)(H,19,20)
InChIKeyAMCZLSFAQGKJJE-UHFFFAOYSA-N
XLogP3.22
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid (CID 63112812) is 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid is CCn1cccc1C(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is AMCZLSFAQGKJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-2-17-8-4-7-11(17)13(18)16-12-9(14(19)20)5-3-6-10(12)15/h3-8H,2H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid?
3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 337.17 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63112812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).