3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile

C15H9Cl2NO2 — CID 102666727

IUPAC3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(C=O)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO2/c16-13-5-10(7-18)1-3-12(13)9-20-15-4-2-11(8-19)6-14(15)17/h1-6,8H,9H2
InChIKeySQJKUNSBAOIRDI-UHFFFAOYSA-N
MW306.15 g/mol
LogP4.26
Rot. Bonds4

About 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile

3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile (PubChem CID 102666727) has the molecular formula C15H9Cl2NO2 and a molecular weight of 306.15 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
PubChem CID102666727
Molecular FormulaC15H9Cl2NO2
Molecular Weight306.15 g/mol
Exact Mass305.00
IUPAC Name3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(C=O)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO2/c16-13-5-10(7-18)1-3-12(13)9-20-15-4-2-11(8-19)6-14(15)17/h1-6,8H,9H2
InChIKeySQJKUNSBAOIRDI-UHFFFAOYSA-N
XLogP4.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394
3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 102663666
4-[2-(2-chloro-4-formylphenoxy)acetyl]benzonitrile
CID 62032745
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile (CID 102666727) is 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile is N#Cc1ccc(COc2ccc(C=O)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile?
The InChIKey is SQJKUNSBAOIRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO2/c16-13-5-10(7-18)1-3-12(13)9-20-15-4-2-11(8-19)6-14(15)17/h1-6,8H,9H2.
What are the key properties of 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile?
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile has a molecular weight of 306.15 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 102666727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).