5,9-diisocyanatonon-1-ene

C11H16N2O2 — CID 155224783

IUPAC5,9-diisocyanatonon-1-ene
SMILESC=CCCC(CCCCN=C=O)N=C=O
InChIInChI=1S/C11H16N2O2/c1-2-3-6-11(13-10-15)7-4-5-8-12-9-14/h2,11H,1,3-8H2
InChIKeyVXSDTEDDKSJEBE-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.16
Rot. Bonds9

About 5,9-diisocyanatonon-1-ene

5,9-diisocyanatonon-1-ene (PubChem CID 155224783) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5,9-diisocyanatonon-1-ene.

Molecular Properties

Compound Name5,9-diisocyanatonon-1-ene
PubChem CID155224783
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name5,9-diisocyanatonon-1-ene
SMILESC=CCCC(CCCCN=C=O)N=C=O
InChIInChI=1S/C11H16N2O2/c1-2-3-6-11(13-10-15)7-4-5-8-12-9-14/h2,11H,1,3-8H2
InChIKeyVXSDTEDDKSJEBE-UHFFFAOYSA-N
XLogP2.16
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,9-diisocyanatonon-1-ene?
The IUPAC name of 5,9-diisocyanatonon-1-ene (CID 155224783) is 5,9-diisocyanatonon-1-ene.
What is the SMILES notation for 5,9-diisocyanatonon-1-ene?
The canonical SMILES for 5,9-diisocyanatonon-1-ene is C=CCCC(CCCCN=C=O)N=C=O.
What is the InChIKey of 5,9-diisocyanatonon-1-ene?
The InChIKey is VXSDTEDDKSJEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-3-6-11(13-10-15)7-4-5-8-12-9-14/h2,11H,1,3-8H2.
What are the key properties of 5,9-diisocyanatonon-1-ene?
5,9-diisocyanatonon-1-ene has a molecular weight of 208.26 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-diisocyanatonon-1-ene is sourced from PubChem (CID 155224783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).