1-ethenyl-2,4-diisocyanatobenzene

C10H6N2O2 — CID 19760769

IUPAC1-ethenyl-2,4-diisocyanatobenzene
SMILESC=Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C10H6N2O2/c1-2-8-3-4-9(11-6-13)5-10(8)12-7-14/h2-5H,1H2
InChIKeyXMMJPIAXXNHCEB-UHFFFAOYSA-N
MW186.17 g/mol
LogP2.26
Rot. Bonds3

About 1-ethenyl-2,4-diisocyanatobenzene

1-ethenyl-2,4-diisocyanatobenzene (PubChem CID 19760769) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 1-ethenyl-2,4-diisocyanatobenzene.

Molecular Properties

Compound Name1-ethenyl-2,4-diisocyanatobenzene
PubChem CID19760769
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name1-ethenyl-2,4-diisocyanatobenzene
SMILESC=Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C10H6N2O2/c1-2-8-3-4-9(11-6-13)5-10(8)12-7-14/h2-5H,1H2
InChIKeyXMMJPIAXXNHCEB-UHFFFAOYSA-N
XLogP2.26
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 52.26
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'}

Analyze 1-ethenyl-2,4-diisocyanatobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2,4-diisocyanatobenzene?
The IUPAC name of 1-ethenyl-2,4-diisocyanatobenzene (CID 19760769) is 1-ethenyl-2,4-diisocyanatobenzene.
What is the SMILES notation for 1-ethenyl-2,4-diisocyanatobenzene?
The canonical SMILES for 1-ethenyl-2,4-diisocyanatobenzene is C=Cc1ccc(N=C=O)cc1N=C=O.
What is the InChIKey of 1-ethenyl-2,4-diisocyanatobenzene?
The InChIKey is XMMJPIAXXNHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c1-2-8-3-4-9(11-6-13)5-10(8)12-7-14/h2-5H,1H2.
What are the key properties of 1-ethenyl-2,4-diisocyanatobenzene?
1-ethenyl-2,4-diisocyanatobenzene has a molecular weight of 186.17 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2,4-diisocyanatobenzene is sourced from PubChem (CID 19760769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).