2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane

C8H6N4O5 — CID 57304051

IUPAC2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane
SMILESO=C=NC(COCC(N=C=O)N=C=O)N=C=O
InChIInChI=1S/C8H6N4O5/c13-3-9-7(10-4-14)1-17-2-8(11-5-15)12-6-16/h7-8H,1-2H2
InChIKeyRHQOFKSCPMBXKU-UHFFFAOYSA-N
MW238.16 g/mol
LogP-1.00
Rot. Bonds8

About 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane

2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane (PubChem CID 57304051) has the molecular formula C8H6N4O5 and a molecular weight of 238.16 g/mol. Its IUPAC name is 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane.

Molecular Properties

Compound Name2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane
PubChem CID57304051
Molecular FormulaC8H6N4O5
Molecular Weight238.16 g/mol
Exact Mass238.03
IUPAC Name2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane
SMILESO=C=NC(COCC(N=C=O)N=C=O)N=C=O
InChIInChI=1S/C8H6N4O5/c13-3-9-7(10-4-14)1-17-2-8(11-5-15)12-6-16/h7-8H,1-2H2
InChIKeyRHQOFKSCPMBXKU-UHFFFAOYSA-N
XLogP-1.00
TPSA126.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene
CID 141143085
1-ethoxy-2-isocyanatopropane
CID 63109852
1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane
CID 137476685
1,1-diisocyanato-5-methylhexane
CID 141009823
2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane
CID 141395723
1,1,5-triisocyanatopentane
CID 134346461
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
2-isocyanato-3-methylpentane
CID 63109842
1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol
CID 57244145
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
1,1,4,6-tetraisocyanatohexane
CID 152640510
(2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 58818488

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane?
The IUPAC name of 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane (CID 57304051) is 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane.
What is the SMILES notation for 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane?
The canonical SMILES for 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane is O=C=NC(COCC(N=C=O)N=C=O)N=C=O.
What is the InChIKey of 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane?
The InChIKey is RHQOFKSCPMBXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O5/c13-3-9-7(10-4-14)1-17-2-8(11-5-15)12-6-16/h7-8H,1-2H2.
What are the key properties of 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane?
2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane has a molecular weight of 238.16 g/mol, XLogP of -1.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane is sourced from PubChem (CID 57304051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).