1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone

C13H15N3O — CID 143078129

IUPAC1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone
SMILESCc1[nH]c(N)cc1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H15N3O/c1-8-11(7-13(15)16-8)12(17)6-9-3-2-4-10(14)5-9/h2-5,7,16H,6,14-15H2,1H3
InChIKeyACBHFQWWSYHDOZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.91
Rot. Bonds3

About 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone

1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone (PubChem CID 143078129) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone.

Molecular Properties

Compound Name1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone
PubChem CID143078129
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone
SMILESCc1[nH]c(N)cc1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H15N3O/c1-8-11(7-13(15)16-8)12(17)6-9-3-2-4-10(14)5-9/h2-5,7,16H,6,14-15H2,1H3
InChIKeyACBHFQWWSYHDOZ-UHFFFAOYSA-N
XLogP1.91
TPSA84.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone?
The IUPAC name of 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone (CID 143078129) is 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone.
What is the SMILES notation for 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone?
The canonical SMILES for 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone is Cc1[nH]c(N)cc1C(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone?
The InChIKey is ACBHFQWWSYHDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8-11(7-13(15)16-8)12(17)6-9-3-2-4-10(14)5-9/h2-5,7,16H,6,14-15H2,1H3.
What are the key properties of 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone?
1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone has a molecular weight of 229.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-methyl-1H-pyrrol-3-yl)-2-(3-aminophenyl)ethanone is sourced from PubChem (CID 143078129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).