1-isocyanato-2-phenoxybenzene

C13H9NO2 — CID 2733389

IUPAC1-isocyanato-2-phenoxybenzene
SMILESO=C=Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C13H9NO2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
InChIKeyKCHQIPPONLLUGU-UHFFFAOYSA-N
MW211.22 g/mol
LogP3.45
Rot. Bonds3

About 1-isocyanato-2-phenoxybenzene

1-isocyanato-2-phenoxybenzene (PubChem CID 2733389) has the molecular formula C13H9NO2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-isocyanato-2-phenoxybenzene.

Molecular Properties

Compound Name1-isocyanato-2-phenoxybenzene
PubChem CID2733389
Molecular FormulaC13H9NO2
Molecular Weight211.22 g/mol
Exact Mass211.06
IUPAC Name1-isocyanato-2-phenoxybenzene
SMILESO=C=Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C13H9NO2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
InChIKeyKCHQIPPONLLUGU-UHFFFAOYSA-N
XLogP3.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2-phenoxybenzene?
The IUPAC name of 1-isocyanato-2-phenoxybenzene (CID 2733389) is 1-isocyanato-2-phenoxybenzene.
What is the SMILES notation for 1-isocyanato-2-phenoxybenzene?
The canonical SMILES for 1-isocyanato-2-phenoxybenzene is O=C=Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 1-isocyanato-2-phenoxybenzene?
The InChIKey is KCHQIPPONLLUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-isocyanato-2-phenoxybenzene?
1-isocyanato-2-phenoxybenzene has a molecular weight of 211.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-phenoxybenzene is sourced from PubChem (CID 2733389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).