3,7-diisocyanatononane

C11H18N2O2 — CID 146172232

IUPAC3,7-diisocyanatononane
SMILESCCC(CCCC(CC)N=C=O)N=C=O
InChIInChI=1S/C11H18N2O2/c1-3-10(12-8-14)6-5-7-11(4-2)13-9-15/h10-11H,3-7H2,1-2H3
InChIKeyGCUIQNBBDVVXJF-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.39
Rot. Bonds8

About 3,7-diisocyanatononane

3,7-diisocyanatononane (PubChem CID 146172232) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3,7-diisocyanatononane.

Molecular Properties

Compound Name3,7-diisocyanatononane
PubChem CID146172232
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3,7-diisocyanatononane
SMILESCCC(CCCC(CC)N=C=O)N=C=O
InChIInChI=1S/C11H18N2O2/c1-3-10(12-8-14)6-5-7-11(4-2)13-9-15/h10-11H,3-7H2,1-2H3
InChIKeyGCUIQNBBDVVXJF-UHFFFAOYSA-N
XLogP2.39
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,7-diisocyanatononane?
The IUPAC name of 3,7-diisocyanatononane (CID 146172232) is 3,7-diisocyanatononane.
What is the SMILES notation for 3,7-diisocyanatononane?
The canonical SMILES for 3,7-diisocyanatononane is CCC(CCCC(CC)N=C=O)N=C=O.
What is the InChIKey of 3,7-diisocyanatononane?
The InChIKey is GCUIQNBBDVVXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-10(12-8-14)6-5-7-11(4-2)13-9-15/h10-11H,3-7H2,1-2H3.
What are the key properties of 3,7-diisocyanatononane?
3,7-diisocyanatononane has a molecular weight of 210.28 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diisocyanatononane is sourced from PubChem (CID 146172232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).