(E)-1,6-diisocyanato-2,5-dimethylhex-3-ene

C10H14N2O2 — CID 163883391

IUPAC(E)-1,6-diisocyanato-2,5-dimethylhex-3-ene
SMILESCC(/C=C/C(C)CN=C=O)CN=C=O
InChIInChI=1S/C10H14N2O2/c1-9(5-11-7-13)3-4-10(2)6-12-8-14/h3-4,9-10H,5-6H2,1-2H3/b4-3+
InChIKeyPVFXYWVFMSASRC-ONEGZZNKSA-N
MW194.23 g/mol
LogP1.49
Rot. Bonds6

About (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene

(E)-1,6-diisocyanato-2,5-dimethylhex-3-ene (PubChem CID 163883391) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene.

Molecular Properties

Compound Name(E)-1,6-diisocyanato-2,5-dimethylhex-3-ene
PubChem CID163883391
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(E)-1,6-diisocyanato-2,5-dimethylhex-3-ene
SMILESCC(/C=C/C(C)CN=C=O)CN=C=O
InChIInChI=1S/C10H14N2O2/c1-9(5-11-7-13)3-4-10(2)6-12-8-14/h3-4,9-10H,5-6H2,1-2H3/b4-3+
InChIKeyPVFXYWVFMSASRC-ONEGZZNKSA-N
XLogP1.49
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene?
The IUPAC name of (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene (CID 163883391) is (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene.
What is the SMILES notation for (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene?
The canonical SMILES for (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene is CC(/C=C/C(C)CN=C=O)CN=C=O.
What is the InChIKey of (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene?
The InChIKey is PVFXYWVFMSASRC-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-9(5-11-7-13)3-4-10(2)6-12-8-14/h3-4,9-10H,5-6H2,1-2H3/b4-3+.
What are the key properties of (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene?
(E)-1,6-diisocyanato-2,5-dimethylhex-3-ene has a molecular weight of 194.23 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,6-diisocyanato-2,5-dimethylhex-3-ene is sourced from PubChem (CID 163883391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).