lithium;benzylbenzene;hydride;isocyanic acid

C15H15LiN2O2 — CID 173310633

IUPAClithium;benzylbenzene;hydride;isocyanic acid
SMILESN=C=O.N=C=O.[H-].[Li+].c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.2CHNO.Li.H/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*2-1-3;;/h1-10H,11H2;2*2H;;/q;;;+1;-1
InChIKeyMXNKHIPQZOTHSW-UHFFFAOYSA-N
MW262.24 g/mol
LogP0.20
Rot. Bonds2

About lithium;benzylbenzene;hydride;isocyanic acid

lithium;benzylbenzene;hydride;isocyanic acid (PubChem CID 173310633) has the molecular formula C15H15LiN2O2 and a molecular weight of 262.24 g/mol. Its IUPAC name is lithium;benzylbenzene;hydride;isocyanic acid.

Molecular Properties

Compound Namelithium;benzylbenzene;hydride;isocyanic acid
PubChem CID173310633
Molecular FormulaC15H15LiN2O2
Molecular Weight262.24 g/mol
Exact Mass262.13
IUPAC Namelithium;benzylbenzene;hydride;isocyanic acid
SMILESN=C=O.N=C=O.[H-].[Li+].c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.2CHNO.Li.H/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*2-1-3;;/h1-10H,11H2;2*2H;;/q;;;+1;-1
InChIKeyMXNKHIPQZOTHSW-UHFFFAOYSA-N
XLogP0.20
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 50.20
H-Bond Donors ≤ 52
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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Related Compounds

benzylbenzene;isocyanic acid
CID 172862527
lithium;benzylbenzene;diisocyanate
CID 19690442
potassium;benzylbenzene;hydride
CID 173011788
phenyl(113C)methylbenzene
CID 11194569
bromomethylbenzene;isocyanic acid
CID 87285405
isocyanic acid;propylbenzene
CID 87313673
4-[(4-aminophenyl)methyl]aniline;isocyanic acid
CID 172777036
1-benzyl-2-chloro-3-methylbenzene;isocyanic acid
CID 88621188
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
lithium;hydride;2-phenylacetaldehyde
CID 173089556
benzylbenzene;thiocyanic acid
CID 172833701

Frequently Asked Questions

What is the IUPAC name of lithium;benzylbenzene;hydride;isocyanic acid?
The IUPAC name of lithium;benzylbenzene;hydride;isocyanic acid (CID 173310633) is lithium;benzylbenzene;hydride;isocyanic acid.
What is the SMILES notation for lithium;benzylbenzene;hydride;isocyanic acid?
The canonical SMILES for lithium;benzylbenzene;hydride;isocyanic acid is N=C=O.N=C=O.[H-].[Li+].c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of lithium;benzylbenzene;hydride;isocyanic acid?
The InChIKey is MXNKHIPQZOTHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.2CHNO.Li.H/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*2-1-3;;/h1-10H,11H2;2*2H;;/q;;;+1;-1.
What are the key properties of lithium;benzylbenzene;hydride;isocyanic acid?
lithium;benzylbenzene;hydride;isocyanic acid has a molecular weight of 262.24 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzylbenzene;hydride;isocyanic acid is sourced from PubChem (CID 173310633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).