1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane

C8H12N2O2 — CID 171379013

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane
SMILES[2H]C([2H])(N=C=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N=C=O
InChIInChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2
InChIKeyRRAMGCGOFNQTLD-LBTWDOQPSA-N
MW180.27 g/mol
LogP1.22
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane

1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane (PubChem CID 171379013) has the molecular formula C8H12N2O2 and a molecular weight of 180.27 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane
PubChem CID171379013
Molecular FormulaC8H12N2O2
Molecular Weight180.27 g/mol
Exact Mass180.17
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane
SMILES[2H]C([2H])(N=C=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N=C=O
InChIInChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2
InChIKeyRRAMGCGOFNQTLD-LBTWDOQPSA-N
XLogP1.22
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.22
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

deuteriooxy(isocyanato)methane
CID 162782214
1,2-diisocyanatoethane;hydrazine
CID 155127889
CID 150210329
CID 150210329
isocyanatomethanol
CID 22134319
diisocyanatomethane;methanediol
CID 91356250
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
isocyanatoethane;silane
CID 174792418
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
trichloro(2-isocyanatoethyl)silane
CID 154128519
diisocyanatomethane;isocyanic acid;methane
CID 175002046
3-isocyanatoprop-1-yne
CID 22352766

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane (CID 171379013) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane is [2H]C([2H])(N=C=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N=C=O.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane?
The InChIKey is RRAMGCGOFNQTLD-LBTWDOQPSA-N. The full InChI is InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane?
1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane has a molecular weight of 180.27 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-1,6-diisocyanatohexane is sourced from PubChem (CID 171379013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).