1-isocyanato-4-phenylbenzene

C13H9NO — CID 3612319

IUPAC1-isocyanato-4-phenylbenzene
SMILESO=C=Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H9NO/c15-10-14-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H
InChIKeyWIRPZDICFIIBRF-UHFFFAOYSA-N
MW195.22 g/mol
LogP3.32
Rot. Bonds2

About 1-isocyanato-4-phenylbenzene

1-isocyanato-4-phenylbenzene (PubChem CID 3612319) has the molecular formula C13H9NO and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-isocyanato-4-phenylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-phenylbenzene
PubChem CID3612319
Molecular FormulaC13H9NO
Molecular Weight195.22 g/mol
Exact Mass195.07
IUPAC Name1-isocyanato-4-phenylbenzene
SMILESO=C=Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H9NO/c15-10-14-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H
InChIKeyWIRPZDICFIIBRF-UHFFFAOYSA-N
XLogP3.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 53.32
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-isocyanato-4-phenylbenzene?
The IUPAC name of 1-isocyanato-4-phenylbenzene (CID 3612319) is 1-isocyanato-4-phenylbenzene.
What is the SMILES notation for 1-isocyanato-4-phenylbenzene?
The canonical SMILES for 1-isocyanato-4-phenylbenzene is O=C=Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-isocyanato-4-phenylbenzene?
The InChIKey is WIRPZDICFIIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO/c15-10-14-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 1-isocyanato-4-phenylbenzene?
1-isocyanato-4-phenylbenzene has a molecular weight of 195.22 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-phenylbenzene is sourced from PubChem (CID 3612319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).