4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid

C14H12BrNO4 — CID 114606380

IUPAC4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1cc(-n2cc(C(C)=O)cc2C(=O)O)ccc1Br
InChIInChI=1S/C14H12BrNO4/c1-8(17)9-5-12(14(18)19)16(7-9)10-3-4-11(15)13(6-10)20-2/h3-7H,1-2H3,(H,18,19)
InChIKeyFZPKLONINYCCEV-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.15
Rot. Bonds4

About 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid

4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 114606380) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID114606380
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1cc(-n2cc(C(C)=O)cc2C(=O)O)ccc1Br
InChIInChI=1S/C14H12BrNO4/c1-8(17)9-5-12(14(18)19)16(7-9)10-3-4-11(15)13(6-10)20-2/h3-7H,1-2H3,(H,18,19)
InChIKeyFZPKLONINYCCEV-UHFFFAOYSA-N
XLogP3.15
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-1-(4-chloro-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 107622788
1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
1-(4-bromo-3-methoxyphenyl)-6-oxopyridine-3-carboxylic acid
CID 82861278
1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82860291
4-acetyl-1-(4-ethylphenyl)pyrrole-2-carboxylic acid
CID 114603121
1-(3-bromophenyl)-5-methoxy-4-oxopyridine-2-carboxylic acid
CID 114201468
4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid
CID 114603958
4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid
CID 114604478
1-(4-chloro-3-methoxyphenyl)-6-oxopyridine-3-carboxylic acid
CID 107622967
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
1-(3-bromo-4-methoxyphenyl)-4-(4-bromo-3-methoxyphenyl)piperazine
CID 69476818

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid (CID 114606380) is 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid is COc1cc(-n2cc(C(C)=O)cc2C(=O)O)ccc1Br.
What is the InChIKey of 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is FZPKLONINYCCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-8(17)9-5-12(14(18)19)16(7-9)10-3-4-11(15)13(6-10)20-2/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 338.16 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).