1,3-diisocyanatopent-1-ene

C7H8N2O2 — CID 91539677

IUPAC1,3-diisocyanatopent-1-ene
SMILESCCC(C=CN=C=O)N=C=O
InChIInChI=1S/C7H8N2O2/c1-2-7(9-6-11)3-4-8-5-10/h3-4,7H,2H2,1H3
InChIKeySEACZZMAXKOIBU-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.95
Rot. Bonds4

About 1,3-diisocyanatopent-1-ene

1,3-diisocyanatopent-1-ene (PubChem CID 91539677) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1,3-diisocyanatopent-1-ene.

Molecular Properties

Compound Name1,3-diisocyanatopent-1-ene
PubChem CID91539677
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name1,3-diisocyanatopent-1-ene
SMILESCCC(C=CN=C=O)N=C=O
InChIInChI=1S/C7H8N2O2/c1-2-7(9-6-11)3-4-8-5-10/h3-4,7H,2H2,1H3
InChIKeySEACZZMAXKOIBU-UHFFFAOYSA-N
XLogP0.95
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.95
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 1,3-diisocyanatopent-1-ene?
The IUPAC name of 1,3-diisocyanatopent-1-ene (CID 91539677) is 1,3-diisocyanatopent-1-ene.
What is the SMILES notation for 1,3-diisocyanatopent-1-ene?
The canonical SMILES for 1,3-diisocyanatopent-1-ene is CCC(C=CN=C=O)N=C=O.
What is the InChIKey of 1,3-diisocyanatopent-1-ene?
The InChIKey is SEACZZMAXKOIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-2-7(9-6-11)3-4-8-5-10/h3-4,7H,2H2,1H3.
What are the key properties of 1,3-diisocyanatopent-1-ene?
1,3-diisocyanatopent-1-ene has a molecular weight of 152.15 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatopent-1-ene is sourced from PubChem (CID 91539677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).