2-chloro-4-(4-formylphenoxy)benzonitrile

C14H8ClNO2 — CID 59730014

IUPAC2-chloro-4-(4-formylphenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=O)cc2)cc1Cl
InChIInChI=1S/C14H8ClNO2/c15-14-7-13(6-3-11(14)8-16)18-12-4-1-10(9-17)2-5-12/h1-7,9H
InChIKeyNMBKVJGPCNWWMW-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.82
Rot. Bonds3

About 2-chloro-4-(4-formylphenoxy)benzonitrile

2-chloro-4-(4-formylphenoxy)benzonitrile (PubChem CID 59730014) has the molecular formula C14H8ClNO2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 2-chloro-4-(4-formylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-formylphenoxy)benzonitrile
PubChem CID59730014
Molecular FormulaC14H8ClNO2
Molecular Weight257.68 g/mol
Exact Mass257.02
IUPAC Name2-chloro-4-(4-formylphenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=O)cc2)cc1Cl
InChIInChI=1S/C14H8ClNO2/c15-14-7-13(6-3-11(14)8-16)18-12-4-1-10(9-17)2-5-12/h1-7,9H
InChIKeyNMBKVJGPCNWWMW-UHFFFAOYSA-N
XLogP3.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-formylphenoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(4-formylphenoxy)benzonitrile (CID 59730014) is 2-chloro-4-(4-formylphenoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(4-formylphenoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(4-formylphenoxy)benzonitrile is N#Cc1ccc(Oc2ccc(C=O)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-formylphenoxy)benzonitrile?
The InChIKey is NMBKVJGPCNWWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2/c15-14-7-13(6-3-11(14)8-16)18-12-4-1-10(9-17)2-5-12/h1-7,9H.
What are the key properties of 2-chloro-4-(4-formylphenoxy)benzonitrile?
2-chloro-4-(4-formylphenoxy)benzonitrile has a molecular weight of 257.68 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-formylphenoxy)benzonitrile is sourced from PubChem (CID 59730014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).