1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid

C12H12N2O2 — CID 174701224

IUPAC1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid
SMILESNCc1ccccc1-n1ccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c13-7-9-3-1-2-4-11(9)14-6-5-10(8-14)12(15)16/h1-6,8H,7,13H2,(H,15,16)
InChIKeyCOBAYVQKEHNWSV-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.63
Rot. Bonds3

About 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid

1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 174701224) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID174701224
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid
SMILESNCc1ccccc1-n1ccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c13-7-9-3-1-2-4-11(9)14-6-5-10(8-14)12(15)16/h1-6,8H,7,13H2,(H,15,16)
InChIKeyCOBAYVQKEHNWSV-UHFFFAOYSA-N
XLogP1.63
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid (CID 174701224) is 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid is NCc1ccccc1-n1ccc(C(=O)O)c1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is COBAYVQKEHNWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-7-9-3-1-2-4-11(9)14-6-5-10(8-14)12(15)16/h1-6,8H,7,13H2,(H,15,16).
What are the key properties of 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid?
1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 174701224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).