5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid

C8H12N2O2 — CID 83873741

IUPAC5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1CCN
InChIInChI=1S/C8H12N2O2/c1-5-4-7(8(11)12)10-6(5)2-3-9/h4,10H,2-3,9H2,1H3,(H,11,12)
InChIKeyBFENQJSPCJPUBI-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.52
Rot. Bonds3

About 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid

5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 83873741) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID83873741
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1CCN
InChIInChI=1S/C8H12N2O2/c1-5-4-7(8(11)12)10-6(5)2-3-9/h4,10H,2-3,9H2,1H3,(H,11,12)
InChIKeyBFENQJSPCJPUBI-UHFFFAOYSA-N
XLogP0.52
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid (CID 83873741) is 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc(C(=O)O)[nH]c1CCN.
What is the InChIKey of 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is BFENQJSPCJPUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-4-7(8(11)12)10-6(5)2-3-9/h4,10H,2-3,9H2,1H3,(H,11,12).
What are the key properties of 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid?
5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 83873741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).