1-isocyanato-3-(2-phenylphenoxy)benzene

C19H13NO2 — CID 139835407

IUPAC1-isocyanato-3-(2-phenylphenoxy)benzene
SMILESO=C=Nc1cccc(Oc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C19H13NO2/c21-14-20-16-9-6-10-17(13-16)22-19-12-5-4-11-18(19)15-7-2-1-3-8-15/h1-13H
InChIKeyIJCZRGMVZGWXSY-UHFFFAOYSA-N
MW287.32 g/mol
LogP5.11
Rot. Bonds4

About 1-isocyanato-3-(2-phenylphenoxy)benzene

1-isocyanato-3-(2-phenylphenoxy)benzene (PubChem CID 139835407) has the molecular formula C19H13NO2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-isocyanato-3-(2-phenylphenoxy)benzene.

Molecular Properties

Compound Name1-isocyanato-3-(2-phenylphenoxy)benzene
PubChem CID139835407
Molecular FormulaC19H13NO2
Molecular Weight287.32 g/mol
Exact Mass287.09
IUPAC Name1-isocyanato-3-(2-phenylphenoxy)benzene
SMILESO=C=Nc1cccc(Oc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C19H13NO2/c21-14-20-16-9-6-10-17(13-16)22-19-12-5-4-11-18(19)15-7-2-1-3-8-15/h1-13H
InChIKeyIJCZRGMVZGWXSY-UHFFFAOYSA-N
XLogP5.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.32
LogP ≤ 55.11
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-3-(2-phenylphenoxy)benzene?
The IUPAC name of 1-isocyanato-3-(2-phenylphenoxy)benzene (CID 139835407) is 1-isocyanato-3-(2-phenylphenoxy)benzene.
What is the SMILES notation for 1-isocyanato-3-(2-phenylphenoxy)benzene?
The canonical SMILES for 1-isocyanato-3-(2-phenylphenoxy)benzene is O=C=Nc1cccc(Oc2ccccc2-c2ccccc2)c1.
What is the InChIKey of 1-isocyanato-3-(2-phenylphenoxy)benzene?
The InChIKey is IJCZRGMVZGWXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2/c21-14-20-16-9-6-10-17(13-16)22-19-12-5-4-11-18(19)15-7-2-1-3-8-15/h1-13H.
What are the key properties of 1-isocyanato-3-(2-phenylphenoxy)benzene?
1-isocyanato-3-(2-phenylphenoxy)benzene has a molecular weight of 287.32 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-(2-phenylphenoxy)benzene is sourced from PubChem (CID 139835407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).