(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane

C11H18N2O2 — CID 98048489

IUPAC(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
SMILESC[C@@H]([C@H](C)CCN=C=O)[C@H](C)CN=C=O
InChIInChI=1S/C11H18N2O2/c1-9(4-5-12-7-14)11(3)10(2)6-13-8-15/h9-11H,4-6H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyKCQHDXMCGIPUQZ-MXWKQRLJSA-N
MW210.28 g/mol
LogP1.96
Rot. Bonds7

About (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane

(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane (PubChem CID 98048489) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane.

Molecular Properties

Compound Name(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
PubChem CID98048489
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
SMILESC[C@@H]([C@H](C)CCN=C=O)[C@H](C)CN=C=O
InChIInChI=1S/C11H18N2O2/c1-9(4-5-12-7-14)11(3)10(2)6-13-8-15/h9-11H,4-6H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyKCQHDXMCGIPUQZ-MXWKQRLJSA-N
XLogP1.96
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.96
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
4-isocyanato-2-(isocyanatomethyl)butanenitrile
CID 102249720
1-isocyanato-4-methylpentane
CID 12705326
3-ethyl-1,5-diisocyanatopentane
CID 18990756
1,3-diisocyanato-2-methylpentane
CID 89195944
2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane
CID 160860673
1,9-diisocyanato-7,8,10-trimethylundecane
CID 175032779
1-isocyanato-23-methyltetracosane
CID 140840712
2-chloro-1-isocyanato-3-methylbutane
CID 57195138
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
(E)-1,5-diisocyanato-3-methylpent-1-ene
CID 141098784
3,4-difluoro-1-isocyanatohexane
CID 151804401

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane?
The IUPAC name of (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane (CID 98048489) is (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane.
What is the SMILES notation for (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane?
The canonical SMILES for (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane is C[C@@H]([C@H](C)CCN=C=O)[C@H](C)CN=C=O.
What is the InChIKey of (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane?
The InChIKey is KCQHDXMCGIPUQZ-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-9(4-5-12-7-14)11(3)10(2)6-13-8-15/h9-11H,4-6H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane?
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane has a molecular weight of 210.28 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane is sourced from PubChem (CID 98048489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).