isocyanatocyclododecahexaene

C13H11NO — CID 123853277

IUPACisocyanatocyclododecahexaene
SMILESO=C=NC1=CC=CC=CC=CC=CC=C1
InChIInChI=1S/C13H11NO/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H
InChIKeyDSSGMCPCMIHRGM-UHFFFAOYSA-N
MW197.24 g/mol
LogP3.00
Rot. Bonds1

About isocyanatocyclododecahexaene

isocyanatocyclododecahexaene (PubChem CID 123853277) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is isocyanatocyclododecahexaene.

Molecular Properties

Compound Nameisocyanatocyclododecahexaene
PubChem CID123853277
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Nameisocyanatocyclododecahexaene
SMILESO=C=NC1=CC=CC=CC=CC=CC=C1
InChIInChI=1S/C13H11NO/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H
InChIKeyDSSGMCPCMIHRGM-UHFFFAOYSA-N
XLogP3.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanatocyclododecahexaene?
The IUPAC name of isocyanatocyclododecahexaene (CID 123853277) is isocyanatocyclododecahexaene.
What is the SMILES notation for isocyanatocyclododecahexaene?
The canonical SMILES for isocyanatocyclododecahexaene is O=C=NC1=CC=CC=CC=CC=CC=C1.
What is the InChIKey of isocyanatocyclododecahexaene?
The InChIKey is DSSGMCPCMIHRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H.
What are the key properties of isocyanatocyclododecahexaene?
isocyanatocyclododecahexaene has a molecular weight of 197.24 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatocyclododecahexaene is sourced from PubChem (CID 123853277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).