2,4-diisocyanato-1-(1-isocyanatoethyl)benzene

C11H7N3O3 — CID 175363883

IUPAC2,4-diisocyanato-1-(1-isocyanatoethyl)benzene
SMILESCC(N=C=O)c1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C11H7N3O3/c1-8(12-5-15)10-3-2-9(13-6-16)4-11(10)14-7-17/h2-4,8H,1H3
InChIKeyNYDUFURUVNVSOO-UHFFFAOYSA-N
MW229.19 g/mol
LogP2.02
Rot. Bonds4

About 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene

2,4-diisocyanato-1-(1-isocyanatoethyl)benzene (PubChem CID 175363883) has the molecular formula C11H7N3O3 and a molecular weight of 229.19 g/mol. Its IUPAC name is 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene.

Molecular Properties

Compound Name2,4-diisocyanato-1-(1-isocyanatoethyl)benzene
PubChem CID175363883
Molecular FormulaC11H7N3O3
Molecular Weight229.19 g/mol
Exact Mass229.05
IUPAC Name2,4-diisocyanato-1-(1-isocyanatoethyl)benzene
SMILESCC(N=C=O)c1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C11H7N3O3/c1-8(12-5-15)10-3-2-9(13-6-16)4-11(10)14-7-17/h2-4,8H,1H3
InChIKeyNYDUFURUVNVSOO-UHFFFAOYSA-N
XLogP2.02
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene 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 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene?
The IUPAC name of 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene (CID 175363883) is 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene.
What is the SMILES notation for 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene?
The canonical SMILES for 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene is CC(N=C=O)c1ccc(N=C=O)cc1N=C=O.
What is the InChIKey of 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene?
The InChIKey is NYDUFURUVNVSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c1-8(12-5-15)10-3-2-9(13-6-16)4-11(10)14-7-17/h2-4,8H,1H3.
What are the key properties of 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene?
2,4-diisocyanato-1-(1-isocyanatoethyl)benzene has a molecular weight of 229.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-(1-isocyanatoethyl)benzene is sourced from PubChem (CID 175363883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).