2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid

C14H14ClNO2 — CID 123317683

IUPAC2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)c1C
InChIInChI=1S/C14H14ClNO2/c1-8-6-9(2)16(10(8)3)11-4-5-13(15)12(7-11)14(17)18/h4-7H,1-3H3,(H,17,18)
InChIKeyWFTRBBIFGVZPFW-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.75
Rot. Bonds2

About 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid

2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid (PubChem CID 123317683) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid
PubChem CID123317683
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)c1C
InChIInChI=1S/C14H14ClNO2/c1-8-6-9(2)16(10(8)3)11-4-5-13(15)12(7-11)14(17)18/h4-7H,1-3H3,(H,17,18)
InChIKeyWFTRBBIFGVZPFW-UHFFFAOYSA-N
XLogP3.75
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
CID 846101
2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
CID 3039305
2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126201197
2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126005631
1-(3-chloro-4-methylphenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124199
2,3,5-trimethyl-1-(4-methylphenyl)pyrrole
CID 139373855
5-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
CID 1006510
5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
CID 3597856
2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid
CID 82513342
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137079692
2-chloro-5-[3-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137138886

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid (CID 123317683) is 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)c1C.
What is the InChIKey of 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid?
The InChIKey is WFTRBBIFGVZPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-8-6-9(2)16(10(8)3)11-4-5-13(15)12(7-11)14(17)18/h4-7H,1-3H3,(H,17,18).
What are the key properties of 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid?
2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid has a molecular weight of 263.72 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 123317683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).