2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid

C14H13NO3 — CID 3060064

IUPAC2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13NO3/c1-9(14(17)18)10-4-6-11(7-5-10)13(16)12-3-2-8-15-12/h2-9,15H,1H3,(H,17,18)
InChIKeyLQCCDTHFUZXHBI-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.43
Rot. Bonds4

About 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid

2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid (PubChem CID 3060064) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid
PubChem CID3060064
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13NO3/c1-9(14(17)18)10-4-6-11(7-5-10)13(16)12-3-2-8-15-12/h2-9,15H,1H3,(H,17,18)
InChIKeyLQCCDTHFUZXHBI-UHFFFAOYSA-N
XLogP2.43
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid (CID 3060064) is 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(=O)c2ccc[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid?
The InChIKey is LQCCDTHFUZXHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9(14(17)18)10-4-6-11(7-5-10)13(16)12-3-2-8-15-12/h2-9,15H,1H3,(H,17,18).
What are the key properties of 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid?
2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid has a molecular weight of 243.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid is sourced from PubChem (CID 3060064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).