1-benzyl-4-isocyanatobenzene

C14H11NO — CID 3014044

IUPAC1-benzyl-4-isocyanatobenzene
SMILESO=C=Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyAGAYZDNGCFSGLT-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.24
Rot. Bonds3

About 1-benzyl-4-isocyanatobenzene

1-benzyl-4-isocyanatobenzene (PubChem CID 3014044) has the molecular formula C14H11NO and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-benzyl-4-isocyanatobenzene.

Molecular Properties

Compound Name1-benzyl-4-isocyanatobenzene
PubChem CID3014044
Molecular FormulaC14H11NO
Molecular Weight209.25 g/mol
Exact Mass209.08
IUPAC Name1-benzyl-4-isocyanatobenzene
SMILESO=C=Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyAGAYZDNGCFSGLT-UHFFFAOYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-benzyl-4-isocyanatobenzene?
The IUPAC name of 1-benzyl-4-isocyanatobenzene (CID 3014044) is 1-benzyl-4-isocyanatobenzene.
What is the SMILES notation for 1-benzyl-4-isocyanatobenzene?
The canonical SMILES for 1-benzyl-4-isocyanatobenzene is O=C=Nc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-isocyanatobenzene?
The InChIKey is AGAYZDNGCFSGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 1-benzyl-4-isocyanatobenzene?
1-benzyl-4-isocyanatobenzene has a molecular weight of 209.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-isocyanatobenzene is sourced from PubChem (CID 3014044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).