1-but-3-enyl-2,4-diisocyanatobenzene

C12H10N2O2 — CID 88703550

IUPAC1-but-3-enyl-2,4-diisocyanatobenzene
SMILESC=CCCc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C12H10N2O2/c1-2-3-4-10-5-6-11(13-8-15)7-12(10)14-9-16/h2,5-7H,1,3-4H2
InChIKeySIFHRMVQZLGQDB-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.74
Rot. Bonds5

About 1-but-3-enyl-2,4-diisocyanatobenzene

1-but-3-enyl-2,4-diisocyanatobenzene (PubChem CID 88703550) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-but-3-enyl-2,4-diisocyanatobenzene.

Molecular Properties

Compound Name1-but-3-enyl-2,4-diisocyanatobenzene
PubChem CID88703550
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name1-but-3-enyl-2,4-diisocyanatobenzene
SMILESC=CCCc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C12H10N2O2/c1-2-3-4-10-5-6-11(13-8-15)7-12(10)14-9-16/h2,5-7H,1,3-4H2
InChIKeySIFHRMVQZLGQDB-UHFFFAOYSA-N
XLogP2.74
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.74
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 1-but-3-enyl-2,4-diisocyanatobenzene?
The IUPAC name of 1-but-3-enyl-2,4-diisocyanatobenzene (CID 88703550) is 1-but-3-enyl-2,4-diisocyanatobenzene.
What is the SMILES notation for 1-but-3-enyl-2,4-diisocyanatobenzene?
The canonical SMILES for 1-but-3-enyl-2,4-diisocyanatobenzene is C=CCCc1ccc(N=C=O)cc1N=C=O.
What is the InChIKey of 1-but-3-enyl-2,4-diisocyanatobenzene?
The InChIKey is SIFHRMVQZLGQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-2-3-4-10-5-6-11(13-8-15)7-12(10)14-9-16/h2,5-7H,1,3-4H2.
What are the key properties of 1-but-3-enyl-2,4-diisocyanatobenzene?
1-but-3-enyl-2,4-diisocyanatobenzene has a molecular weight of 214.22 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2,4-diisocyanatobenzene is sourced from PubChem (CID 88703550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).