1-chloro-4-(2-isocyanatophenoxy)benzene

C13H8ClNO2 — CID 13388449

IUPAC1-chloro-4-(2-isocyanatophenoxy)benzene
SMILESO=C=Nc1ccccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO2/c14-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)15-9-16/h1-8H
InChIKeyPHUNSVFEIHWNHY-UHFFFAOYSA-N
MW245.67 g/mol
LogP4.10
Rot. Bonds3

About 1-chloro-4-(2-isocyanatophenoxy)benzene

1-chloro-4-(2-isocyanatophenoxy)benzene (PubChem CID 13388449) has the molecular formula C13H8ClNO2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 1-chloro-4-(2-isocyanatophenoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-isocyanatophenoxy)benzene
PubChem CID13388449
Molecular FormulaC13H8ClNO2
Molecular Weight245.67 g/mol
Exact Mass245.02
IUPAC Name1-chloro-4-(2-isocyanatophenoxy)benzene
SMILESO=C=Nc1ccccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO2/c14-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)15-9-16/h1-8H
InChIKeyPHUNSVFEIHWNHY-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 1-chloro-4-(2-isocyanatophenoxy)benzene?
The IUPAC name of 1-chloro-4-(2-isocyanatophenoxy)benzene (CID 13388449) is 1-chloro-4-(2-isocyanatophenoxy)benzene.
What is the SMILES notation for 1-chloro-4-(2-isocyanatophenoxy)benzene?
The canonical SMILES for 1-chloro-4-(2-isocyanatophenoxy)benzene is O=C=Nc1ccccc1Oc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-isocyanatophenoxy)benzene?
The InChIKey is PHUNSVFEIHWNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2/c14-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)15-9-16/h1-8H.
What are the key properties of 1-chloro-4-(2-isocyanatophenoxy)benzene?
1-chloro-4-(2-isocyanatophenoxy)benzene 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 1-chloro-4-(2-isocyanatophenoxy)benzene is sourced from PubChem (CID 13388449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).