3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium

C9H14NO2+ — CID 152788112

IUPAC3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium
SMILESCc1c[nH]c(C)c1CCC(=O)[OH2+]
InChIInChI=1S/C9H13NO2/c1-6-5-10-7(2)8(6)3-4-9(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)/p+1
InChIKeySAGABBLUUSFKNW-UHFFFAOYSA-O
MW168.22 g/mol
LogP0.82
Rot. Bonds3

About 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium

3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium (PubChem CID 152788112) has the molecular formula C9H14NO2+ and a molecular weight of 168.22 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium.

Molecular Properties

Compound Name3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium
PubChem CID152788112
Molecular FormulaC9H14NO2+
Molecular Weight168.22 g/mol
Exact Mass168.10
IUPAC Name3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium
SMILESCc1c[nH]c(C)c1CCC(=O)[OH2+]
InChIInChI=1S/C9H13NO2/c1-6-5-10-7(2)8(6)3-4-9(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)/p+1
InChIKeySAGABBLUUSFKNW-UHFFFAOYSA-O
XLogP0.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium?
The IUPAC name of 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium (CID 152788112) is 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium.
What is the SMILES notation for 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium?
The canonical SMILES for 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium is Cc1c[nH]c(C)c1CCC(=O)[OH2+].
What is the InChIKey of 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium?
The InChIKey is SAGABBLUUSFKNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13NO2/c1-6-5-10-7(2)8(6)3-4-9(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)/p+1.
What are the key properties of 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium?
3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium has a molecular weight of 168.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoyloxidanium is sourced from PubChem (CID 152788112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).