2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid

C13H11NO4 — CID 10988541

IUPAC2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C13H11NO4/c15-11-3-1-9(2-4-11)13(18)10-5-6-14(7-10)8-12(16)17/h1-7,15H,8H2,(H,16,17)
InChIKeyLVXGILAOTPXZNG-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.51
Rot. Bonds4

About 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid

2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid (PubChem CID 10988541) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid
PubChem CID10988541
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C13H11NO4/c15-11-3-1-9(2-4-11)13(18)10-5-6-14(7-10)8-12(16)17/h1-7,15H,8H2,(H,16,17)
InChIKeyLVXGILAOTPXZNG-UHFFFAOYSA-N
XLogP1.51
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid (CID 10988541) is 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid is O=C(O)Cn1ccc(C(=O)c2ccc(O)cc2)c1.
What is the InChIKey of 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid?
The InChIKey is LVXGILAOTPXZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c15-11-3-1-9(2-4-11)13(18)10-5-6-14(7-10)8-12(16)17/h1-7,15H,8H2,(H,16,17).
What are the key properties of 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid?
2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid has a molecular weight of 245.23 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxybenzoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 10988541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).