1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione

C16H13NO3 — CID 117060151

IUPAC1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione
SMILESO=C(CC(=O)c1ccccc1)CC(=O)c1ccccn1
InChIInChI=1S/C16H13NO3/c18-13(10-15(19)12-6-2-1-3-7-12)11-16(20)14-8-4-5-9-17-14/h1-9H,10-11H2
InChIKeyASRINSIFAZGVOD-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.50
Rot. Bonds6

About 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione

1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione (PubChem CID 117060151) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione.

Molecular Properties

Compound Name1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione
PubChem CID117060151
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione
SMILESO=C(CC(=O)c1ccccc1)CC(=O)c1ccccn1
InChIInChI=1S/C16H13NO3/c18-13(10-15(19)12-6-2-1-3-7-12)11-16(20)14-8-4-5-9-17-14/h1-9H,10-11H2
InChIKeyASRINSIFAZGVOD-UHFFFAOYSA-N
XLogP2.50
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenacylpyridine-2-carboxamide
CID 64991609
1-pyridin-2-ylbutane-1,3-dione
CID 12707221
4-methyl-1-pyridin-2-ylpentane-1,3-dione
CID 63319425
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
gadolinium;pyridine-2-carboxylic acid
CID 175231422
3-amino-1-pyridin-2-ylpropan-1-one
CID 45079500
3-anilino-1-pyridin-2-ylpropan-1-one
CID 12523109
3-oxo-3-pyridin-2-ylpropanal
CID 22486385
tris(1,3-diphenylpropane-1,3-dione);1,10-phenanthroline;terbium
CID 161336621
3-oxo-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 102234841
hafnium;pyridine-2-carboxylic acid
CID 175130925

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione?
The IUPAC name of 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione (CID 117060151) is 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione.
What is the SMILES notation for 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione?
The canonical SMILES for 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione is O=C(CC(=O)c1ccccc1)CC(=O)c1ccccn1.
What is the InChIKey of 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione?
The InChIKey is ASRINSIFAZGVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-13(10-15(19)12-6-2-1-3-7-12)11-16(20)14-8-4-5-9-17-14/h1-9H,10-11H2.
What are the key properties of 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione?
1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione has a molecular weight of 267.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione is sourced from PubChem (CID 117060151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).