1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one

C9H13NO — CID 67574339

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one
SMILESCCC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C9H13NO/c1-4-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3
InChIKeyURPXDRYBHFBJKA-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.22
Rot. Bonds2

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one

1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one (PubChem CID 67574339) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one
PubChem CID67574339
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one
SMILESCCC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C9H13NO/c1-4-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3
InChIKeyURPXDRYBHFBJKA-UHFFFAOYSA-N
XLogP2.22
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one (CID 67574339) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one is CCC(=O)c1cc(C)[nH]c1C.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one?
The InChIKey is URPXDRYBHFBJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one?
1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one has a molecular weight of 151.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one is sourced from PubChem (CID 67574339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).