[5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate

C13H10N2O4 — CID 146644686

IUPAC[5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate
SMILESN#COCc1ccc(Cc2ccc(COC#N)o2)o1
InChIInChI=1S/C13H10N2O4/c14-8-16-6-12-3-1-10(18-12)5-11-2-4-13(19-11)7-17-9-15/h1-4H,5-7H2
InChIKeyFCZNLZBPPIZYGK-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.46
Rot. Bonds6

About [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate

[5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate (PubChem CID 146644686) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate.

Molecular Properties

Compound Name[5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate
PubChem CID146644686
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name[5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate
SMILESN#COCc1ccc(Cc2ccc(COC#N)o2)o1
InChIInChI=1S/C13H10N2O4/c14-8-16-6-12-3-1-10(18-12)5-11-2-4-13(19-11)7-17-9-15/h1-4H,5-7H2
InChIKeyFCZNLZBPPIZYGK-UHFFFAOYSA-N
XLogP2.46
TPSA92.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate?
The IUPAC name of [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate (CID 146644686) is [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate.
What is the SMILES notation for [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate?
The canonical SMILES for [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate is N#COCc1ccc(Cc2ccc(COC#N)o2)o1.
What is the InChIKey of [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate?
The InChIKey is FCZNLZBPPIZYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c14-8-16-6-12-3-1-10(18-12)5-11-2-4-13(19-11)7-17-9-15/h1-4H,5-7H2.
What are the key properties of [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate?
[5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate has a molecular weight of 258.23 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate is sourced from PubChem (CID 146644686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).