benzylbenzene;isocyanic acid

C16H15N3O3 — CID 172862527

IUPACbenzylbenzene;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.3CHNO/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3*2-1-3/h1-10H,11H2;3*2H
InChIKeyZNXHWPFMNPRKQA-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.98
Rot. Bonds2

About benzylbenzene;isocyanic acid

benzylbenzene;isocyanic acid (PubChem CID 172862527) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is benzylbenzene;isocyanic acid.

Molecular Properties

Compound Namebenzylbenzene;isocyanic acid
PubChem CID172862527
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Namebenzylbenzene;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.3CHNO/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3*2-1-3/h1-10H,11H2;3*2H
InChIKeyZNXHWPFMNPRKQA-UHFFFAOYSA-N
XLogP2.98
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

lithium;benzylbenzene;hydride;isocyanic acid
CID 173310633
phenyl(113C)methylbenzene
CID 11194569
lithium;benzylbenzene;diisocyanate
CID 19690442
bromomethylbenzene;isocyanic acid
CID 87285405
potassium;benzylbenzene;hydride
CID 173011788
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
benzylbenzene;thiocyanic acid
CID 172833701
benzylbenzene;phosphoric acid
CID 161249494

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;isocyanic acid?
The IUPAC name of benzylbenzene;isocyanic acid (CID 172862527) is benzylbenzene;isocyanic acid.
What is the SMILES notation for benzylbenzene;isocyanic acid?
The canonical SMILES for benzylbenzene;isocyanic acid is N=C=O.N=C=O.N=C=O.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;isocyanic acid?
The InChIKey is ZNXHWPFMNPRKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.3CHNO/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3*2-1-3/h1-10H,11H2;3*2H.
What are the key properties of benzylbenzene;isocyanic acid?
benzylbenzene;isocyanic acid has a molecular weight of 297.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;isocyanic acid is sourced from PubChem (CID 172862527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).