4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid

C14H11Cl2NO3 — CID 114606593

IUPAC4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(-c2cc(Cl)c(C)cc2Cl)c1
InChIInChI=1S/C14H11Cl2NO3/c1-7-3-11(16)12(5-10(7)15)17-6-9(8(2)18)4-13(17)14(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeySQWREBLRCIACBH-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.99
Rot. Bonds3

About 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid

4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid (PubChem CID 114606593) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid
PubChem CID114606593
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(-c2cc(Cl)c(C)cc2Cl)c1
InChIInChI=1S/C14H11Cl2NO3/c1-7-3-11(16)12(5-10(7)15)17-6-9(8(2)18)4-13(17)14(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeySQWREBLRCIACBH-UHFFFAOYSA-N
XLogP3.99
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid
CID 114603958
4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid
CID 114261073
4-acetyl-1-(4-chloro-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 107622788
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
3-(2,5-dichloro-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 104727768
4-acetyl-1-(4-ethylphenyl)pyrrole-2-carboxylic acid
CID 114603121
1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 104728390
4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
CID 114603586
4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 114606380
4-iodo-1-(4-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 114605401
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
4-chloro-1-(2-chlorophenyl)pyrrole-2-carboxylic acid
CID 114603238

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid (CID 114606593) is 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(-c2cc(Cl)c(C)cc2Cl)c1.
What is the InChIKey of 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is SQWREBLRCIACBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-7-3-11(16)12(5-10(7)15)17-6-9(8(2)18)4-13(17)14(19)20/h3-6H,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 312.15 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(2,5-dichloro-4-methylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).