1,5-diisocyanato-2,2-dimethylhexane

C10H16N2O2 — CID 141090156

IUPAC1,5-diisocyanato-2,2-dimethylhexane
SMILESCC(CCC(C)(C)CN=C=O)N=C=O
InChIInChI=1S/C10H16N2O2/c1-9(12-8-14)4-5-10(2,3)6-11-7-13/h9H,4-6H2,1-3H3
InChIKeyLTURQUFHGSEUMI-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.85
Rot. Bonds6

About 1,5-diisocyanato-2,2-dimethylhexane

1,5-diisocyanato-2,2-dimethylhexane (PubChem CID 141090156) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1,5-diisocyanato-2,2-dimethylhexane.

Molecular Properties

Compound Name1,5-diisocyanato-2,2-dimethylhexane
PubChem CID141090156
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1,5-diisocyanato-2,2-dimethylhexane
SMILESCC(CCC(C)(C)CN=C=O)N=C=O
InChIInChI=1S/C10H16N2O2/c1-9(12-8-14)4-5-10(2,3)6-11-7-13/h9H,4-6H2,1-3H3
InChIKeyLTURQUFHGSEUMI-UHFFFAOYSA-N
XLogP1.85
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.85
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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Related Compounds

1,3-diisocyanatobutane
CID 22019922
1-chloro-3-isocyanato-2,2-dimethylpropane
CID 19819112
2,9-diisocyanato-2-methyldecane
CID 89251458
1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane
CID 150450832
1-chloro-4-isocyanatopentane
CID 158579736
4-isocyanato-3,3-dimethylbutanoic acid
CID 147028528
(2S)-2-isocyanatooctane
CID 7018274
1,1-diisocyanato-2,2,5-trimethylhexane
CID 87687882
(6-isocyanato-3,3,5,5-tetramethylhexyl)urea
CID 174815612
11-isocyanatododecanoic acid
CID 21452299
1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane
CID 137476685
1,1,4,6-tetraisocyanatohexane
CID 152640510

Frequently Asked Questions

What is the IUPAC name of 1,5-diisocyanato-2,2-dimethylhexane?
The IUPAC name of 1,5-diisocyanato-2,2-dimethylhexane (CID 141090156) is 1,5-diisocyanato-2,2-dimethylhexane.
What is the SMILES notation for 1,5-diisocyanato-2,2-dimethylhexane?
The canonical SMILES for 1,5-diisocyanato-2,2-dimethylhexane is CC(CCC(C)(C)CN=C=O)N=C=O.
What is the InChIKey of 1,5-diisocyanato-2,2-dimethylhexane?
The InChIKey is LTURQUFHGSEUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-9(12-8-14)4-5-10(2,3)6-11-7-13/h9H,4-6H2,1-3H3.
What are the key properties of 1,5-diisocyanato-2,2-dimethylhexane?
1,5-diisocyanato-2,2-dimethylhexane has a molecular weight of 196.25 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diisocyanato-2,2-dimethylhexane is sourced from PubChem (CID 141090156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).