1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid

C8H9BrN2O3 — CID 79112925

IUPAC1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid
SMILESNC(=O)CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C8H9BrN2O3/c9-6-3-5(8(13)14)4-11(6)2-1-7(10)12/h3-4H,1-2H2,(H2,10,12)(H,13,14)
InChIKeyQZQBHVPJVBDGJQ-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.82
Rot. Bonds4

About 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid

1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid (PubChem CID 79112925) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid
PubChem CID79112925
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid
SMILESNC(=O)CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C8H9BrN2O3/c9-6-3-5(8(13)14)4-11(6)2-1-7(10)12/h3-4H,1-2H2,(H2,10,12)(H,13,14)
InChIKeyQZQBHVPJVBDGJQ-UHFFFAOYSA-N
XLogP0.82
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid (CID 79112925) is 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid is NC(=O)CCn1cc(C(=O)O)cc1Br.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid?
The InChIKey is QZQBHVPJVBDGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c9-6-3-5(8(13)14)4-11(6)2-1-7(10)12/h3-4H,1-2H2,(H2,10,12)(H,13,14).
What are the key properties of 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid?
1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid has a molecular weight of 261.07 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid is sourced from PubChem (CID 79112925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).