1,1-diisocyanato-2,2,5-trimethylhexane

C11H18N2O2 — CID 87687882

IUPAC1,1-diisocyanato-2,2,5-trimethylhexane
SMILESCC(C)CCC(C)(C)C(N=C=O)N=C=O
InChIInChI=1S/C11H18N2O2/c1-9(2)5-6-11(3,4)10(12-7-14)13-8-15/h9-10H,5-6H2,1-4H3
InChIKeyXLIIKXRSFVKJEV-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.45
Rot. Bonds6

About 1,1-diisocyanato-2,2,5-trimethylhexane

1,1-diisocyanato-2,2,5-trimethylhexane (PubChem CID 87687882) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1,1-diisocyanato-2,2,5-trimethylhexane.

Molecular Properties

Compound Name1,1-diisocyanato-2,2,5-trimethylhexane
PubChem CID87687882
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1,1-diisocyanato-2,2,5-trimethylhexane
SMILESCC(C)CCC(C)(C)C(N=C=O)N=C=O
InChIInChI=1S/C11H18N2O2/c1-9(2)5-6-11(3,4)10(12-7-14)13-8-15/h9-10H,5-6H2,1-4H3
InChIKeyXLIIKXRSFVKJEV-UHFFFAOYSA-N
XLogP2.45
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.45
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

1,1-difluoro-1-isocyanato-4-methylpentane
CID 105432009
1,1-diisocyanato-5-methylhexane
CID 141009823
2,5,5,6-tetramethyloctane
CID 53424276
2,9-diisocyanato-2-methyldecane
CID 89251458
1,5-diisocyanato-2,2-dimethylhexane
CID 141090156
1-chloro-4-isocyanatopentane
CID 158579736
3,3,6-trimethylhept-1-yne
CID 54515763
2,5,8-trimethylnonan-5-ol
CID 58574498
4-(diisocyanatomethyl)-4-ethyloctane
CID 141236958
1-isocyanato-4-methylpentane
CID 12705326
3,3,6-trimethylheptan-2-one
CID 55274452
diethoxy-(1-isocyanato-4-methylpentyl)silane
CID 173033174

Frequently Asked Questions

What is the IUPAC name of 1,1-diisocyanato-2,2,5-trimethylhexane?
The IUPAC name of 1,1-diisocyanato-2,2,5-trimethylhexane (CID 87687882) is 1,1-diisocyanato-2,2,5-trimethylhexane.
What is the SMILES notation for 1,1-diisocyanato-2,2,5-trimethylhexane?
The canonical SMILES for 1,1-diisocyanato-2,2,5-trimethylhexane is CC(C)CCC(C)(C)C(N=C=O)N=C=O.
What is the InChIKey of 1,1-diisocyanato-2,2,5-trimethylhexane?
The InChIKey is XLIIKXRSFVKJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-9(2)5-6-11(3,4)10(12-7-14)13-8-15/h9-10H,5-6H2,1-4H3.
What are the key properties of 1,1-diisocyanato-2,2,5-trimethylhexane?
1,1-diisocyanato-2,2,5-trimethylhexane has a molecular weight of 210.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanato-2,2,5-trimethylhexane is sourced from PubChem (CID 87687882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).