2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid

C13H13NO2 — CID 10330888

IUPAC2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cn2cccc2)cc1
InChIInChI=1S/C13H13NO2/c15-13(16)9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h1-8H,9-10H2,(H,15,16)
InChIKeyOZNXAHAONBKPJO-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.16
Rot. Bonds4

About 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid

2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid (PubChem CID 10330888) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid
PubChem CID10330888
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cn2cccc2)cc1
InChIInChI=1S/C13H13NO2/c15-13(16)9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h1-8H,9-10H2,(H,15,16)
InChIKeyOZNXAHAONBKPJO-UHFFFAOYSA-N
XLogP2.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid (CID 10330888) is 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid is O=C(O)Cc1ccc(Cn2cccc2)cc1.
What is the InChIKey of 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid?
The InChIKey is OZNXAHAONBKPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c15-13(16)9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h1-8H,9-10H2,(H,15,16).
What are the key properties of 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid?
2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid has a molecular weight of 215.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid is sourced from PubChem (CID 10330888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).