1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane

C10H8Cl6N2O2 — CID 87877113

IUPAC1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane
SMILESC=C(N=C=O)N=C=O.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C6H6Cl6.C4H2N2O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-4(5-2-7)6-3-8/h1-6H;1H2
InChIKeyXSFDSDZXDZDERX-UHFFFAOYSA-N
MW400.90 g/mol
LogP3.77
Rot. Bonds2

About 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane

1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane (PubChem CID 87877113) has the molecular formula C10H8Cl6N2O2 and a molecular weight of 400.90 g/mol. Its IUPAC name is 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane.

Molecular Properties

Compound Name1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane
PubChem CID87877113
Molecular FormulaC10H8Cl6N2O2
Molecular Weight400.90 g/mol
Exact Mass397.87
IUPAC Name1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane
SMILESC=C(N=C=O)N=C=O.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C6H6Cl6.C4H2N2O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-4(5-2-7)6-3-8/h1-6H;1H2
InChIKeyXSFDSDZXDZDERX-UHFFFAOYSA-N
XLogP3.77
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane?
The IUPAC name of 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane (CID 87877113) is 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane.
What is the SMILES notation for 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane?
The canonical SMILES for 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane is C=C(N=C=O)N=C=O.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.
What is the InChIKey of 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane?
The InChIKey is XSFDSDZXDZDERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl6.C4H2N2O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-4(5-2-7)6-3-8/h1-6H;1H2.
What are the key properties of 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane?
1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane has a molecular weight of 400.90 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane is sourced from PubChem (CID 87877113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).