4-chloro-1-isocyanato-2-phenoxybenzene

C13H8ClNO2 — CID 3407433

IUPAC4-chloro-1-isocyanato-2-phenoxybenzene
SMILESO=C=Nc1ccc(Cl)cc1Oc1ccccc1
InChIInChI=1S/C13H8ClNO2/c14-10-6-7-12(15-9-16)13(8-10)17-11-4-2-1-3-5-11/h1-8H
InChIKeyCZFHANYTOSYAEC-UHFFFAOYSA-N
MW245.67 g/mol
LogP4.10
Rot. Bonds3

About 4-chloro-1-isocyanato-2-phenoxybenzene

4-chloro-1-isocyanato-2-phenoxybenzene (PubChem CID 3407433) has the molecular formula C13H8ClNO2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-chloro-1-isocyanato-2-phenoxybenzene.

Molecular Properties

Compound Name4-chloro-1-isocyanato-2-phenoxybenzene
PubChem CID3407433
Molecular FormulaC13H8ClNO2
Molecular Weight245.67 g/mol
Exact Mass245.02
IUPAC Name4-chloro-1-isocyanato-2-phenoxybenzene
SMILESO=C=Nc1ccc(Cl)cc1Oc1ccccc1
InChIInChI=1S/C13H8ClNO2/c14-10-6-7-12(15-9-16)13(8-10)17-11-4-2-1-3-5-11/h1-8H
InChIKeyCZFHANYTOSYAEC-UHFFFAOYSA-N
XLogP4.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 54.10
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 4-chloro-1-isocyanato-2-phenoxybenzene?
The IUPAC name of 4-chloro-1-isocyanato-2-phenoxybenzene (CID 3407433) is 4-chloro-1-isocyanato-2-phenoxybenzene.
What is the SMILES notation for 4-chloro-1-isocyanato-2-phenoxybenzene?
The canonical SMILES for 4-chloro-1-isocyanato-2-phenoxybenzene is O=C=Nc1ccc(Cl)cc1Oc1ccccc1.
What is the InChIKey of 4-chloro-1-isocyanato-2-phenoxybenzene?
The InChIKey is CZFHANYTOSYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2/c14-10-6-7-12(15-9-16)13(8-10)17-11-4-2-1-3-5-11/h1-8H.
What are the key properties of 4-chloro-1-isocyanato-2-phenoxybenzene?
4-chloro-1-isocyanato-2-phenoxybenzene has a molecular weight of 245.67 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-isocyanato-2-phenoxybenzene is sourced from PubChem (CID 3407433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).