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

C9H14NO+ — CID 157100340

IUPAC2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one
SMILESCC(C)C(=O)C1=CC=[N+](C)C1
InChIInChI=1S/C9H14NO/c1-7(2)9(11)8-4-5-10(3)6-8/h4-5,7H,6H2,1-3H3/q+1
InChIKeyPFQHSGBWUYFWTP-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.86
Rot. Bonds2

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

2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one (PubChem CID 157100340) has the molecular formula C9H14NO+ and a molecular weight of 152.22 g/mol. Its IUPAC name is 2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one
PubChem CID157100340
Molecular FormulaC9H14NO+
Molecular Weight152.22 g/mol
Exact Mass152.11
IUPAC Name2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one
SMILESCC(C)C(=O)C1=CC=[N+](C)C1
InChIInChI=1S/C9H14NO/c1-7(2)9(11)8-4-5-10(3)6-8/h4-5,7H,6H2,1-3H3/q+1
InChIKeyPFQHSGBWUYFWTP-UHFFFAOYSA-N
XLogP0.86
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methyl-2H-pyrrol-3-yl)propan-1-one
CID 57789310
2-methyl-1-(2H-pyrrol-4-yl)propan-1-one
CID 134572821
2-Methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one
CID 135183496
1-(1-Ethyl-2,5-dihydropyrrol-3-yl)-2-methylpropan-1-one
CID 158180066
(Z)-4-[(dimethylamino)methyl]-2-methylhex-4-en-3-one
CID 172623590
2-methyl-1-(5-methyl-2H-pyrrol-3-yl)propan-1-one
CID 157310035
2-methyl-1-(2H-pyrrol-3-yl)propan-1-one
CID 157315173
2,2-dimethyl-1-(2H-pyrrol-3-yl)propan-1-one
CID 158792993

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one (CID 157100340) is 2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one is CC(C)C(=O)C1=CC=[N+](C)C1.
What is the InChIKey of 2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one?
The InChIKey is PFQHSGBWUYFWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO/c1-7(2)9(11)8-4-5-10(3)6-8/h4-5,7H,6H2,1-3H3/q+1.
What are the key properties of 2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one?
2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one has a molecular weight of 152.22 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methyl-2H-pyrrol-1-ium-3-yl)propan-1-one is sourced from PubChem (CID 157100340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).