(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate

C13H13NO3 — CID 10466429

IUPAC(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate
SMILESCc1cc(OC#N)cc2c1C(=O)CC(C)(C)O2
InChIInChI=1S/C13H13NO3/c1-8-4-9(16-7-14)5-11-12(8)10(15)6-13(2,3)17-11/h4-5H,6H2,1-3H3
InChIKeyLSUHWPJAERZKLI-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.60
Rot. Bonds1

About (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate

(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate (PubChem CID 10466429) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate.

Molecular Properties

Compound Name(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate
PubChem CID10466429
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate
SMILESCc1cc(OC#N)cc2c1C(=O)CC(C)(C)O2
InChIInChI=1S/C13H13NO3/c1-8-4-9(16-7-14)5-11-12(8)10(15)6-13(2,3)17-11/h4-5H,6H2,1-3H3
InChIKeyLSUHWPJAERZKLI-UHFFFAOYSA-N
XLogP2.60
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate?
The IUPAC name of (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate (CID 10466429) is (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate.
What is the SMILES notation for (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate?
The canonical SMILES for (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate is Cc1cc(OC#N)cc2c1C(=O)CC(C)(C)O2.
What is the InChIKey of (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate?
The InChIKey is LSUHWPJAERZKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-4-9(16-7-14)5-11-12(8)10(15)6-13(2,3)17-11/h4-5H,6H2,1-3H3.
What are the key properties of (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate?
(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate has a molecular weight of 231.25 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5-trimethyl-4-oxo-3H-chromen-7-yl) cyanate is sourced from PubChem (CID 10466429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).