diisocyanatomethane;toluene

C10H10N2O2 — CID 88709827

IUPACdiisocyanatomethane;toluene
SMILESCc1ccccc1.O=C=NCN=C=O
InChIInChI=1S/C7H8.C3H2N2O2/c1-7-5-3-2-4-6-7;6-2-4-1-5-3-7/h2-6H,1H3;1H2
InChIKeyBMLYIRJXLAQTAU-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.61
Rot. Bonds2

About diisocyanatomethane;toluene

diisocyanatomethane;toluene (PubChem CID 88709827) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is diisocyanatomethane;toluene.

Molecular Properties

Compound Namediisocyanatomethane;toluene
PubChem CID88709827
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Namediisocyanatomethane;toluene
SMILESCc1ccccc1.O=C=NCN=C=O
InChIInChI=1S/C7H8.C3H2N2O2/c1-7-5-3-2-4-6-7;6-2-4-1-5-3-7/h2-6H,1H3;1H2
InChIKeyBMLYIRJXLAQTAU-UHFFFAOYSA-N
XLogP1.61
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.61
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 diisocyanatomethane;toluene 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 diisocyanatomethane;toluene?
The IUPAC name of diisocyanatomethane;toluene (CID 88709827) is diisocyanatomethane;toluene.
What is the SMILES notation for diisocyanatomethane;toluene?
The canonical SMILES for diisocyanatomethane;toluene is Cc1ccccc1.O=C=NCN=C=O.
What is the InChIKey of diisocyanatomethane;toluene?
The InChIKey is BMLYIRJXLAQTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C3H2N2O2/c1-7-5-3-2-4-6-7;6-2-4-1-5-3-7/h2-6H,1H3;1H2.
What are the key properties of diisocyanatomethane;toluene?
diisocyanatomethane;toluene has a molecular weight of 190.20 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diisocyanatomethane;toluene is sourced from PubChem (CID 88709827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).