3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one

C8H12N2O — CID 96848696

IUPAC3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1ccc(C(=O)CCN)[nH]1
InChIInChI=1S/C8H12N2O/c1-6-2-3-7(10-6)8(11)4-5-9/h2-3,10H,4-5,9H2,1H3
InChIKeyINSFUBSSYJVYCB-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.85
Rot. Bonds3

About 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one

3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one (PubChem CID 96848696) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one
PubChem CID96848696
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1ccc(C(=O)CCN)[nH]1
InChIInChI=1S/C8H12N2O/c1-6-2-3-7(10-6)8(11)4-5-9/h2-3,10H,4-5,9H2,1H3
InChIKeyINSFUBSSYJVYCB-UHFFFAOYSA-N
XLogP0.85
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one (CID 96848696) is 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one is Cc1ccc(C(=O)CCN)[nH]1.
What is the InChIKey of 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is INSFUBSSYJVYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6-2-3-7(10-6)8(11)4-5-9/h2-3,10H,4-5,9H2,1H3.
What are the key properties of 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one?
3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 152.20 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 96848696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).