4-pentylpyridine-2,3-dione

C10H13NO2 — CID 77379890

IUPAC4-pentylpyridine-2,3-dione
SMILESCCCCCC1=CC=NC(=O)C1=O
InChIInChI=1S/C10H13NO2/c1-2-3-4-5-8-6-7-11-10(13)9(8)12/h6-7H,2-5H2,1H3
InChIKeyCYCSGKWHFQNUAQ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.67
Rot. Bonds4

About 4-pentylpyridine-2,3-dione

4-pentylpyridine-2,3-dione (PubChem CID 77379890) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-pentylpyridine-2,3-dione.

Molecular Properties

Compound Name4-pentylpyridine-2,3-dione
PubChem CID77379890
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-pentylpyridine-2,3-dione
SMILESCCCCCC1=CC=NC(=O)C1=O
InChIInChI=1S/C10H13NO2/c1-2-3-4-5-8-6-7-11-10(13)9(8)12/h6-7H,2-5H2,1H3
InChIKeyCYCSGKWHFQNUAQ-UHFFFAOYSA-N
XLogP1.67
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentylpyridine-2,3-dione?
The IUPAC name of 4-pentylpyridine-2,3-dione (CID 77379890) is 4-pentylpyridine-2,3-dione.
What is the SMILES notation for 4-pentylpyridine-2,3-dione?
The canonical SMILES for 4-pentylpyridine-2,3-dione is CCCCCC1=CC=NC(=O)C1=O.
What is the InChIKey of 4-pentylpyridine-2,3-dione?
The InChIKey is CYCSGKWHFQNUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-4-5-8-6-7-11-10(13)9(8)12/h6-7H,2-5H2,1H3.
What are the key properties of 4-pentylpyridine-2,3-dione?
4-pentylpyridine-2,3-dione has a molecular weight of 179.22 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylpyridine-2,3-dione is sourced from PubChem (CID 77379890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).