4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid

C13H9Cl2NO3 — CID 43340367

IUPAC4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H9Cl2NO3/c1-16-6-8(4-11(16)13(18)19)12(17)7-2-9(14)5-10(15)3-7/h2-6H,1H3,(H,18,19)
InChIKeyCHEUOIIGLMTBIX-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.26
Rot. Bonds3

About 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid

4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 43340367) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.13 g/mol. Its IUPAC name is 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID43340367
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.13 g/mol
Exact Mass297.00
IUPAC Name4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H9Cl2NO3/c1-16-6-8(4-11(16)13(18)19)12(17)7-2-9(14)5-10(15)3-7/h2-6H,1H3,(H,18,19)
InChIKeyCHEUOIIGLMTBIX-UHFFFAOYSA-N
XLogP3.26
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(3,4,5-trifluorobenzoyl)pyrrole-2-carboxylic acid
CID 63187503
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid
CID 43340362
4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 1489246
1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid
CID 62921507
4-(2,6-dimethoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43162043
4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340358
4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 171713576
4-(3-methoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340369
1-methyl-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrole-2-carboxylic acid
CID 66478199
4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 65306190
4-(2-methoxy-5-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 62505239

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid (CID 43340367) is 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid is Cn1cc(C(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)O.
What is the InChIKey of 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is CHEUOIIGLMTBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c1-16-6-8(4-11(16)13(18)19)12(17)7-2-9(14)5-10(15)3-7/h2-6H,1H3,(H,18,19).
What are the key properties of 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid?
4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 298.13 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43340367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).