5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid

C9H11BrN2O3 — CID 79114055

IUPAC5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid
SMILESCNC(=O)CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C9H11BrN2O3/c1-11-8(13)2-3-12-5-6(9(14)15)4-7(12)10/h4-5H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyPNADBHTXILWFOI-UHFFFAOYSA-N
MW275.10 g/mol
LogP1.08
Rot. Bonds4

About 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid

5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid (PubChem CID 79114055) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid
PubChem CID79114055
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid
SMILESCNC(=O)CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C9H11BrN2O3/c1-11-8(13)2-3-12-5-6(9(14)15)4-7(12)10/h4-5H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyPNADBHTXILWFOI-UHFFFAOYSA-N
XLogP1.08
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl 3-methyl 5-bromo-1H-pyrrole-1,3-dicarboxylate
CID 46779120
5-bromo-1H-pyrrole-3-carboxylic acid
CID 50990522
5-bromo-1-methyl-1H-pyrrole-3-carboxylic acid
CID 79113546
1-(2-aminoethyl)-1H-pyrrole-3-carboxylic acid hydrochloride
CID 170915111
1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid
CID 154637481
1-[3-Fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrrole-3-carboxylic acid
CID 166783871
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid
CID 166783906
1-[2-(Aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid
CID 166783908
1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid
CID 166788663
1-[3-(Methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 62325721
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid
CID 79103517
5-Bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
CID 79112629

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid (CID 79114055) is 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid is CNC(=O)CCn1cc(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid?
The InChIKey is PNADBHTXILWFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-11-8(13)2-3-12-5-6(9(14)15)4-7(12)10/h4-5H,2-3H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid?
5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid has a molecular weight of 275.10 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79114055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).