1-isocyanato-4-(isocyanatomethyl)benzene

C9H6N2O2 — CID 4200739

IUPAC1-isocyanato-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(N=C=O)cc1
InChIInChI=1S/C9H6N2O2/c12-6-10-5-8-1-3-9(4-2-8)11-7-13/h1-4H,5H2
InChIKeyXEOANEVNYYOZOX-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.49
Rot. Bonds3

About 1-isocyanato-4-(isocyanatomethyl)benzene

1-isocyanato-4-(isocyanatomethyl)benzene (PubChem CID 4200739) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1-isocyanato-4-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(isocyanatomethyl)benzene
PubChem CID4200739
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name1-isocyanato-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(N=C=O)cc1
InChIInChI=1S/C9H6N2O2/c12-6-10-5-8-1-3-9(4-2-8)11-7-13/h1-4H,5H2
InChIKeyXEOANEVNYYOZOX-UHFFFAOYSA-N
XLogP1.49
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.49
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-isocyanato-4-(isocyanatomethyl)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 1-isocyanato-4-(isocyanatomethyl)benzene?
The IUPAC name of 1-isocyanato-4-(isocyanatomethyl)benzene (CID 4200739) is 1-isocyanato-4-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-isocyanato-4-(isocyanatomethyl)benzene?
The canonical SMILES for 1-isocyanato-4-(isocyanatomethyl)benzene is O=C=NCc1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-(isocyanatomethyl)benzene?
The InChIKey is XEOANEVNYYOZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-6-10-5-8-1-3-9(4-2-8)11-7-13/h1-4H,5H2.
What are the key properties of 1-isocyanato-4-(isocyanatomethyl)benzene?
1-isocyanato-4-(isocyanatomethyl)benzene has a molecular weight of 174.16 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(isocyanatomethyl)benzene is sourced from PubChem (CID 4200739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).