2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid

C10H10BrNO5 — CID 151515143

IUPAC2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid
SMILESCC(=O)OCCn1cc(Br)cc1C(=O)C(=O)O
InChIInChI=1S/C10H10BrNO5/c1-6(13)17-3-2-12-5-7(11)4-8(12)9(14)10(15)16/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyPTHRTUUZZLFNFS-UHFFFAOYSA-N
MW304.10 g/mol
LogP1.08
Rot. Bonds5

About 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid

2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid (PubChem CID 151515143) has the molecular formula C10H10BrNO5 and a molecular weight of 304.10 g/mol. Its IUPAC name is 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid
PubChem CID151515143
Molecular FormulaC10H10BrNO5
Molecular Weight304.10 g/mol
Exact Mass302.97
IUPAC Name2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid
SMILESCC(=O)OCCn1cc(Br)cc1C(=O)C(=O)O
InChIInChI=1S/C10H10BrNO5/c1-6(13)17-3-2-12-5-7(11)4-8(12)9(14)10(15)16/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyPTHRTUUZZLFNFS-UHFFFAOYSA-N
XLogP1.08
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carboxylic acid
CID 114604802
4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
CID 114605109
propyl 4-bromo-1-ethylpyrrole-2-carboxylate
CID 78918335
4-bromo-N-[(2-methylpropan-2-yl)oxy]-1-propylpyrrole-2-carboxamide
CID 107857541
2-(2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 2058214
methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate
CID 162514147
4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate
CID 16741814
4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid
CID 106262468
methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate
CID 130314041
2-(5-methylimidazol-1-yl)ethyl acetate
CID 154705387
3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate
CID 132547596

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid (CID 151515143) is 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid is CC(=O)OCCn1cc(Br)cc1C(=O)C(=O)O.
What is the InChIKey of 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid?
The InChIKey is PTHRTUUZZLFNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO5/c1-6(13)17-3-2-12-5-7(11)4-8(12)9(14)10(15)16/h4-5H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid?
2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid has a molecular weight of 304.10 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-acetyloxyethyl)-4-bromopyrrol-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 151515143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).