1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane

C13H19N3O3 — CID 150450832

IUPAC1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane
SMILESCC(C)(CN=C=O)CC(C)(CCN=C=O)CN=C=O
InChIInChI=1S/C13H19N3O3/c1-12(2,7-15-10-18)6-13(3,8-16-11-19)4-5-14-9-17/h4-8H2,1-3H3
InChIKeyHNTLFPABELYSSS-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.81
Rot. Bonds9

About 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane

1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane (PubChem CID 150450832) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane.

Molecular Properties

Compound Name1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane
PubChem CID150450832
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane
SMILESCC(C)(CN=C=O)CC(C)(CCN=C=O)CN=C=O
InChIInChI=1S/C13H19N3O3/c1-12(2,7-15-10-18)6-13(3,8-16-11-19)4-5-14-9-17/h4-8H2,1-3H3
InChIKeyHNTLFPABELYSSS-UHFFFAOYSA-N
XLogP1.81
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-isocyanato-3-methylbutane
CID 84762303
1-chloro-3-isocyanato-2,2-dimethylpropane
CID 19819112
1,5-diisocyanato-2,2-dimethylhexane
CID 141090156
3,3-difluoro-1-isocyanato-4,4-dimethylpentane
CID 84767290
(6-isocyanato-3,3,5,5-tetramethylhexyl)urea
CID 174815612
4-isocyanato-3,3-dimethylbutanoic acid
CID 147028528
1,2-diisocyanatoethane;hydrazine
CID 155127889
1-isocyanato-2-methoxy-2,3,3-trimethylbutane
CID 105434796
1,1,1-trifluoro-2-isocyanatoethane
CID 10678231
CID 155665877
CID 155665877
chloro-(3-isocyanato-1,1-dimethoxypropyl)silane
CID 159167935
3,3,4,4-tetrafluoro-1-isocyanatononane
CID 159006949

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane?
The IUPAC name of 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane (CID 150450832) is 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane.
What is the SMILES notation for 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane?
The canonical SMILES for 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane is CC(C)(CN=C=O)CC(C)(CCN=C=O)CN=C=O.
What is the InChIKey of 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane?
The InChIKey is HNTLFPABELYSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-12(2,7-15-10-18)6-13(3,8-16-11-19)4-5-14-9-17/h4-8H2,1-3H3.
What are the key properties of 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane?
1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane has a molecular weight of 265.31 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane is sourced from PubChem (CID 150450832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).