4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid

C10H12BrNO4 — CID 114604406

IUPAC4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
SMILESCCOC(=O)C(C)n1cc(Br)cc1C(=O)O
InChIInChI=1S/C10H12BrNO4/c1-3-16-10(15)6(2)12-5-7(11)4-8(12)9(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyUVWVHNGXHAPEMV-UHFFFAOYSA-N
MW290.11 g/mol
LogP2.07
Rot. Bonds4

About 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid

4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid (PubChem CID 114604406) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
PubChem CID114604406
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
SMILESCCOC(=O)C(C)n1cc(Br)cc1C(=O)O
InChIInChI=1S/C10H12BrNO4/c1-3-16-10(15)6(2)12-5-7(11)4-8(12)9(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyUVWVHNGXHAPEMV-UHFFFAOYSA-N
XLogP2.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604247
ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 86998647
4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid
CID 114606478
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid
CID 63929907
4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
CID 114605109
4-bromo-1-(2-ethylbutyl)pyrrole-2-carboxylic acid
CID 114606884
ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate
CID 53493400
4-bromo-N-methyl-N-pentan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 43641769
2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 139846070
4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
CID 114603565
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
ethyl 2-(3-amino-5-bromophenyl)propanoate
CID 134632786

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid (CID 114604406) is 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid is CCOC(=O)C(C)n1cc(Br)cc1C(=O)O.
What is the InChIKey of 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is UVWVHNGXHAPEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c1-3-16-10(15)6(2)12-5-7(11)4-8(12)9(13)14/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid?
4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 290.11 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).