diisocyanatomethylbenzene

C9H6N2O2 — CID 12905475

IUPACdiisocyanatomethylbenzene
SMILESO=C=NC(N=C=O)c1ccccc1
InChIInChI=1S/C9H6N2O2/c12-6-10-9(11-7-13)8-4-2-1-3-5-8/h1-5,9H
InChIKeyJXCHMDATRWUOAP-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.36
Rot. Bonds3

About diisocyanatomethylbenzene

diisocyanatomethylbenzene (PubChem CID 12905475) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is diisocyanatomethylbenzene.

Molecular Properties

Compound Namediisocyanatomethylbenzene
PubChem CID12905475
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Namediisocyanatomethylbenzene
SMILESO=C=NC(N=C=O)c1ccccc1
InChIInChI=1S/C9H6N2O2/c12-6-10-9(11-7-13)8-4-2-1-3-5-8/h1-5,9H
InChIKeyJXCHMDATRWUOAP-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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 diisocyanatomethylbenzene?
The IUPAC name of diisocyanatomethylbenzene (CID 12905475) is diisocyanatomethylbenzene.
What is the SMILES notation for diisocyanatomethylbenzene?
The canonical SMILES for diisocyanatomethylbenzene is O=C=NC(N=C=O)c1ccccc1.
What is the InChIKey of diisocyanatomethylbenzene?
The InChIKey is JXCHMDATRWUOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-6-10-9(11-7-13)8-4-2-1-3-5-8/h1-5,9H.
What are the key properties of diisocyanatomethylbenzene?
diisocyanatomethylbenzene has a molecular weight of 174.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diisocyanatomethylbenzene is sourced from PubChem (CID 12905475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).