(E)-1,5-diisocyanato-3-methylpent-1-ene

C8H10N2O2 — CID 141098784

IUPAC(E)-1,5-diisocyanato-3-methylpent-1-ene
SMILESCC(/C=C/N=C=O)CCN=C=O
InChIInChI=1S/C8H10N2O2/c1-8(2-4-9-6-11)3-5-10-7-12/h2,4,8H,3,5H2,1H3/b4-2+
InChIKeyZUBWOQFOOAFQSL-DUXPYHPUSA-N
MW166.18 g/mol
LogP1.20
Rot. Bonds5

About (E)-1,5-diisocyanato-3-methylpent-1-ene

(E)-1,5-diisocyanato-3-methylpent-1-ene (PubChem CID 141098784) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-1,5-diisocyanato-3-methylpent-1-ene.

Molecular Properties

Compound Name(E)-1,5-diisocyanato-3-methylpent-1-ene
PubChem CID141098784
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(E)-1,5-diisocyanato-3-methylpent-1-ene
SMILESCC(/C=C/N=C=O)CCN=C=O
InChIInChI=1S/C8H10N2O2/c1-8(2-4-9-6-11)3-5-10-7-12/h2,4,8H,3,5H2,1H3/b4-2+
InChIKeyZUBWOQFOOAFQSL-DUXPYHPUSA-N
XLogP1.20
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,5-diisocyanato-3-methylpent-1-ene?
The IUPAC name of (E)-1,5-diisocyanato-3-methylpent-1-ene (CID 141098784) is (E)-1,5-diisocyanato-3-methylpent-1-ene.
What is the SMILES notation for (E)-1,5-diisocyanato-3-methylpent-1-ene?
The canonical SMILES for (E)-1,5-diisocyanato-3-methylpent-1-ene is CC(/C=C/N=C=O)CCN=C=O.
What is the InChIKey of (E)-1,5-diisocyanato-3-methylpent-1-ene?
The InChIKey is ZUBWOQFOOAFQSL-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-8(2-4-9-6-11)3-5-10-7-12/h2,4,8H,3,5H2,1H3/b4-2+.
What are the key properties of (E)-1,5-diisocyanato-3-methylpent-1-ene?
(E)-1,5-diisocyanato-3-methylpent-1-ene has a molecular weight of 166.18 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,5-diisocyanato-3-methylpent-1-ene is sourced from PubChem (CID 141098784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).