2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione

C10H13NO2 — CID 10654934

IUPAC2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione
SMILESCCC(=O)C(C)C(=O)c1ccc[nH]1
InChIInChI=1S/C10H13NO2/c1-3-9(12)7(2)10(13)8-5-4-6-11-8/h4-7,11H,3H2,1-2H3
InChIKeyPETOAUMZHUFPFQ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.81
Rot. Bonds4

About 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione

2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione (PubChem CID 10654934) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione.

Molecular Properties

Compound Name2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione
PubChem CID10654934
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione
SMILESCCC(=O)C(C)C(=O)c1ccc[nH]1
InChIInChI=1S/C10H13NO2/c1-3-9(12)7(2)10(13)8-5-4-6-11-8/h4-7,11H,3H2,1-2H3
InChIKeyPETOAUMZHUFPFQ-UHFFFAOYSA-N
XLogP1.81
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione?
The IUPAC name of 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione (CID 10654934) is 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione.
What is the SMILES notation for 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione?
The canonical SMILES for 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione is CCC(=O)C(C)C(=O)c1ccc[nH]1.
What is the InChIKey of 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione?
The InChIKey is PETOAUMZHUFPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-9(12)7(2)10(13)8-5-4-6-11-8/h4-7,11H,3H2,1-2H3.
What are the key properties of 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione?
2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione has a molecular weight of 179.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1H-pyrrol-2-yl)pentane-1,3-dione is sourced from PubChem (CID 10654934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).