5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid

C10H13BrN2O3 — CID 79113888

IUPAC5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
SMILESCC(C)NC(=O)Cn1cc(C(=O)O)cc1Br
InChIInChI=1S/C10H13BrN2O3/c1-6(2)12-9(14)5-13-4-7(10(15)16)3-8(13)11/h3-4,6H,5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyGPFDYTIMSOCNRA-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.47
Rot. Bonds4

About 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid

5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid (PubChem CID 79113888) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
PubChem CID79113888
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
SMILESCC(C)NC(=O)Cn1cc(C(=O)O)cc1Br
InChIInChI=1S/C10H13BrN2O3/c1-6(2)12-9(14)5-13-4-7(10(15)16)3-8(13)11/h3-4,6H,5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyGPFDYTIMSOCNRA-UHFFFAOYSA-N
XLogP1.47
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
CID 79113233
5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid
CID 79114055
5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid
CID 79113729
1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 61489099
2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide
CID 81335845
2-(2-oxo-1H-imidazol-3-yl)-N-propan-2-ylacetamide
CID 103125257
2-(4-bromoindol-1-yl)-N-propan-2-ylacetamide
CID 116626047
2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 43421967
2-(7-bromo-4-oxoquinolin-1-yl)-N-propan-2-ylacetamide
CID 100739512
2-(3-benzoylindol-1-yl)-N-propan-2-ylacetamide
CID 972360
5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 102881679
2-(4-benzhydrylidenepiperidin-1-yl)-N-propan-2-ylacetamide
CID 58820394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid (CID 79113888) is 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid is CC(C)NC(=O)Cn1cc(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid?
The InChIKey is GPFDYTIMSOCNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-6(2)12-9(14)5-13-4-7(10(15)16)3-8(13)11/h3-4,6H,5H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid?
5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid has a molecular weight of 289.13 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79113888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).