2,9-bis(2-isocyanatoethyl)decanedinitrile

C16H22N4O2 — CID 102249721

IUPAC2,9-bis(2-isocyanatoethyl)decanedinitrile
SMILESN#CC(CCCCCCC(C#N)CCN=C=O)CCN=C=O
InChIInChI=1S/C16H22N4O2/c17-11-15(7-9-19-13-21)5-3-1-2-4-6-16(12-18)8-10-20-14-22/h15-16H,1-10H2
InChIKeyHUYJWQXWRHMVNM-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.06
Rot. Bonds13

About 2,9-bis(2-isocyanatoethyl)decanedinitrile

2,9-bis(2-isocyanatoethyl)decanedinitrile (PubChem CID 102249721) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2,9-bis(2-isocyanatoethyl)decanedinitrile.

Molecular Properties

Compound Name2,9-bis(2-isocyanatoethyl)decanedinitrile
PubChem CID102249721
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2,9-bis(2-isocyanatoethyl)decanedinitrile
SMILESN#CC(CCCCCCC(C#N)CCN=C=O)CCN=C=O
InChIInChI=1S/C16H22N4O2/c17-11-15(7-9-19-13-21)5-3-1-2-4-6-16(12-18)8-10-20-14-22/h15-16H,1-10H2
InChIKeyHUYJWQXWRHMVNM-UHFFFAOYSA-N
XLogP3.06
TPSA106.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-isocyanato-2-(isocyanatomethyl)butanenitrile
CID 102249720
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1-isocyanato-23-methyltetracosane
CID 140840712
2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
1,1,5-triisocyanatopentane
CID 134346461
1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
CID 57263337
2,3-difluoro-1,8-diisocyanatooctane
CID 89251387
2-propylhexadecanenitrile
CID 54538320
1-isocyanato-4-methylpentane
CID 12705326

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(2-isocyanatoethyl)decanedinitrile?
The IUPAC name of 2,9-bis(2-isocyanatoethyl)decanedinitrile (CID 102249721) is 2,9-bis(2-isocyanatoethyl)decanedinitrile.
What is the SMILES notation for 2,9-bis(2-isocyanatoethyl)decanedinitrile?
The canonical SMILES for 2,9-bis(2-isocyanatoethyl)decanedinitrile is N#CC(CCCCCCC(C#N)CCN=C=O)CCN=C=O.
What is the InChIKey of 2,9-bis(2-isocyanatoethyl)decanedinitrile?
The InChIKey is HUYJWQXWRHMVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-11-15(7-9-19-13-21)5-3-1-2-4-6-16(12-18)8-10-20-14-22/h15-16H,1-10H2.
What are the key properties of 2,9-bis(2-isocyanatoethyl)decanedinitrile?
2,9-bis(2-isocyanatoethyl)decanedinitrile has a molecular weight of 302.38 g/mol, XLogP of 3.06, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(2-isocyanatoethyl)decanedinitrile is sourced from PubChem (CID 102249721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).