lithium;[diisocyanato(phenyl)methyl]benzene;hydride

C15H11LiN2O2 — CID 173310632

IUPAClithium;[diisocyanato(phenyl)methyl]benzene;hydride
SMILESO=C=NC(N=C=O)(c1ccccc1)c1ccccc1.[H-].[Li+]
InChIInChI=1S/C15H10N2O2.Li.H/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;;/h1-10H;;/q;+1;-1
InChIKeyTUUSMBUOCUCHAP-UHFFFAOYSA-N
MW258.21 g/mol
LogP-0.32
Rot. Bonds4

About lithium;[diisocyanato(phenyl)methyl]benzene;hydride

lithium;[diisocyanato(phenyl)methyl]benzene;hydride (PubChem CID 173310632) has the molecular formula C15H11LiN2O2 and a molecular weight of 258.21 g/mol. Its IUPAC name is lithium;[diisocyanato(phenyl)methyl]benzene;hydride.

Molecular Properties

Compound Namelithium;[diisocyanato(phenyl)methyl]benzene;hydride
PubChem CID173310632
Molecular FormulaC15H11LiN2O2
Molecular Weight258.21 g/mol
Exact Mass258.10
IUPAC Namelithium;[diisocyanato(phenyl)methyl]benzene;hydride
SMILESO=C=NC(N=C=O)(c1ccccc1)c1ccccc1.[H-].[Li+]
InChIInChI=1S/C15H10N2O2.Li.H/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;;/h1-10H;;/q;+1;-1
InChIKeyTUUSMBUOCUCHAP-UHFFFAOYSA-N
XLogP-0.32
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 5-0.32
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 lithium;[diisocyanato(phenyl)methyl]benzene;hydride 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 lithium;[diisocyanato(phenyl)methyl]benzene;hydride?
The IUPAC name of lithium;[diisocyanato(phenyl)methyl]benzene;hydride (CID 173310632) is lithium;[diisocyanato(phenyl)methyl]benzene;hydride.
What is the SMILES notation for lithium;[diisocyanato(phenyl)methyl]benzene;hydride?
The canonical SMILES for lithium;[diisocyanato(phenyl)methyl]benzene;hydride is O=C=NC(N=C=O)(c1ccccc1)c1ccccc1.[H-].[Li+].
What is the InChIKey of lithium;[diisocyanato(phenyl)methyl]benzene;hydride?
The InChIKey is TUUSMBUOCUCHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.Li.H/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;;/h1-10H;;/q;+1;-1.
What are the key properties of lithium;[diisocyanato(phenyl)methyl]benzene;hydride?
lithium;[diisocyanato(phenyl)methyl]benzene;hydride has a molecular weight of 258.21 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[diisocyanato(phenyl)methyl]benzene;hydride is sourced from PubChem (CID 173310632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).