1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone

C15H16N2O3 — CID 28805801

IUPAC1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(N)c(-c2ccc3c(c2)OCO3)n(C)c1C
InChIInChI=1S/C15H16N2O3/c1-8-13(9(2)18)14(16)15(17(8)3)10-4-5-11-12(6-10)20-7-19-11/h4-6H,7,16H2,1-3H3
InChIKeyAIZNZNWWOXQDER-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.51
Rot. Bonds2

About 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone

1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone (PubChem CID 28805801) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone
PubChem CID28805801
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(N)c(-c2ccc3c(c2)OCO3)n(C)c1C
InChIInChI=1S/C15H16N2O3/c1-8-13(9(2)18)14(16)15(17(8)3)10-4-5-11-12(6-10)20-7-19-11/h4-6H,7,16H2,1-3H3
InChIKeyAIZNZNWWOXQDER-UHFFFAOYSA-N
XLogP2.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid
CID 155202443
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 154495872
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-amine
CID 82472014
2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole
CID 134119166
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
[3-(1,3-benzodioxol-5-yl)-2-methylimidazo[2,1-b][1,3]thiazol-6-yl]methanol
CID 82062099
ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
CID 66010372
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone (CID 28805801) is 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(N)c(-c2ccc3c(c2)OCO3)n(C)c1C.
What is the InChIKey of 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone?
The InChIKey is AIZNZNWWOXQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-8-13(9(2)18)14(16)15(17(8)3)10-4-5-11-12(6-10)20-7-19-11/h4-6H,7,16H2,1-3H3.
What are the key properties of 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone?
1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone has a molecular weight of 272.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 28805801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).