4-(propylamino)-1H-pyrrole-2-carboxylic acid

C8H12N2O2 — CID 54445671

IUPAC4-(propylamino)-1H-pyrrole-2-carboxylic acid
SMILESCCCNc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-2-3-9-6-4-7(8(11)12)10-5-6/h4-5,9-10H,2-3H2,1H3,(H,11,12)
InChIKeyWRIDVDRVOAIFEH-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.53
Rot. Bonds4

About 4-(propylamino)-1H-pyrrole-2-carboxylic acid

4-(propylamino)-1H-pyrrole-2-carboxylic acid (PubChem CID 54445671) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-(propylamino)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(propylamino)-1H-pyrrole-2-carboxylic acid
PubChem CID54445671
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-(propylamino)-1H-pyrrole-2-carboxylic acid
SMILESCCCNc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-2-3-9-6-4-7(8(11)12)10-5-6/h4-5,9-10H,2-3H2,1H3,(H,11,12)
InChIKeyWRIDVDRVOAIFEH-UHFFFAOYSA-N
XLogP1.53
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(propylamino)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(propylamino)-1H-pyrrole-2-carboxylic acid (CID 54445671) is 4-(propylamino)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(propylamino)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(propylamino)-1H-pyrrole-2-carboxylic acid is CCCNc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(propylamino)-1H-pyrrole-2-carboxylic acid?
The InChIKey is WRIDVDRVOAIFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-9-6-4-7(8(11)12)10-5-6/h4-5,9-10H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-(propylamino)-1H-pyrrole-2-carboxylic acid?
4-(propylamino)-1H-pyrrole-2-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylamino)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 54445671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).