3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one

C15H13NO2 — CID 59099071

IUPAC3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one
SMILES[C-]#[N+]c1c(C(C)C)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C15H13NO2/c1-10(2)12-9-13(11-7-5-4-6-8-11)18-15(17)14(12)16-3/h4-10H,1-2H3
InChIKeyDINIIGXBJHUDCQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.98
Rot. Bonds2

About 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one

3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one (PubChem CID 59099071) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one.

Molecular Properties

Compound Name3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one
PubChem CID59099071
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one
SMILES[C-]#[N+]c1c(C(C)C)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C15H13NO2/c1-10(2)12-9-13(11-7-5-4-6-8-11)18-15(17)14(12)16-3/h4-10H,1-2H3
InChIKeyDINIIGXBJHUDCQ-UHFFFAOYSA-N
XLogP3.98
TPSA34.57 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene
CID 139123948
4-bromo-3,6-diphenylpyran-2-one
CID 100914705
2-phenyl-5-propan-2-ylfuran
CID 12670281
3-phenylbenzo[g]isochromen-1-one
CID 10849789
7-methyl-2-phenylpyrano[4,3-b]pyran-4,5-dione
CID 14202855
3-phenylazuleno[1,2-c]pyran-1-one
CID 165369387
2,5-diphenylchromen-4-one
CID 71424268
4-phenyl-6-propan-2-ylpyran-2-one
CID 164685505
(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane
CID 142264635
3-methyl-5-phenyl-2H-pyrano[3,4-c]pyrazol-7-one
CID 12720076
methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate
CID 14000272
5,6,7,8-tetrafluoro-2-phenylchromen-4-one
CID 91434765

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one?
The IUPAC name of 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one (CID 59099071) is 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one.
What is the SMILES notation for 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one?
The canonical SMILES for 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one is [C-]#[N+]c1c(C(C)C)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one?
The InChIKey is DINIIGXBJHUDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-10(2)12-9-13(11-7-5-4-6-8-11)18-15(17)14(12)16-3/h4-10H,1-2H3.
What are the key properties of 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one?
3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one has a molecular weight of 239.27 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one is sourced from PubChem (CID 59099071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).