1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone

C8H12N2O — CID 118520365

IUPAC1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C)[nH]c1CN
InChIInChI=1S/C8H12N2O/c1-5-3-7(6(2)11)8(4-9)10-5/h3,10H,4,9H2,1-2H3
InChIKeyNENDFRWVUOVHPX-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.98
Rot. Bonds2

About 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone

1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 118520365) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone
PubChem CID118520365
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C)[nH]c1CN
InChIInChI=1S/C8H12N2O/c1-5-3-7(6(2)11)8(4-9)10-5/h3,10H,4,9H2,1-2H3
InChIKeyNENDFRWVUOVHPX-UHFFFAOYSA-N
XLogP0.98
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone (CID 118520365) is 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1cc(C)[nH]c1CN.
What is the InChIKey of 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is NENDFRWVUOVHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-5-3-7(6(2)11)8(4-9)10-5/h3,10H,4,9H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone?
1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 152.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 118520365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).