2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid

C15H15NO3 — CID 67635923

IUPAC2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCc1ccc(C(=O)c2ccc(C(C)C(=O)O)[nH]2)cc1
InChIInChI=1S/C15H15NO3/c1-9-3-5-11(6-4-9)14(17)13-8-7-12(16-13)10(2)15(18)19/h3-8,10,16H,1-2H3,(H,18,19)
InChIKeyDAWMCMHWCBYOMA-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.74
Rot. Bonds4

About 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid

2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 67635923) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID67635923
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCc1ccc(C(=O)c2ccc(C(C)C(=O)O)[nH]2)cc1
InChIInChI=1S/C15H15NO3/c1-9-3-5-11(6-4-9)14(17)13-8-7-12(16-13)10(2)15(18)19/h3-8,10,16H,1-2H3,(H,18,19)
InChIKeyDAWMCMHWCBYOMA-UHFFFAOYSA-N
XLogP2.74
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid (CID 67635923) is 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid is Cc1ccc(C(=O)c2ccc(C(C)C(=O)O)[nH]2)cc1.
What is the InChIKey of 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is DAWMCMHWCBYOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-9-3-5-11(6-4-9)14(17)13-8-7-12(16-13)10(2)15(18)19/h3-8,10,16H,1-2H3,(H,18,19).
What are the key properties of 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid?
2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 67635923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).