5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile

C14H8Cl3NO — CID 114063689

IUPAC5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1cc(CCl)ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H8Cl3NO/c15-7-9-1-2-14(10(3-9)8-18)19-13-5-11(16)4-12(17)6-13/h1-6H,7H2
InChIKeyFMBARNVCLQLMBZ-UHFFFAOYSA-N
MW312.58 g/mol
LogP5.40
Rot. Bonds3

About 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile

5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile (PubChem CID 114063689) has the molecular formula C14H8Cl3NO and a molecular weight of 312.58 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile
PubChem CID114063689
Molecular FormulaC14H8Cl3NO
Molecular Weight312.58 g/mol
Exact Mass310.97
IUPAC Name5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1cc(CCl)ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H8Cl3NO/c15-7-9-1-2-14(10(3-9)8-18)19-13-5-11(16)4-12(17)6-13/h1-6H,7H2
InChIKeyFMBARNVCLQLMBZ-UHFFFAOYSA-N
XLogP5.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
CID 114063708
4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 81152393
5-chloro-2-(3-chlorophenoxy)benzonitrile
CID 63512022
5-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 64602337
5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339485
5-(chloromethyl)-2-propan-2-ylbenzonitrile
CID 58020865
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile
CID 67952533
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
2-[(5-chloro-3-pyridinyl)oxy]-5-fluorobenzonitrile
CID 64602529

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile?
The IUPAC name of 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile (CID 114063689) is 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile.
What is the SMILES notation for 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile?
The canonical SMILES for 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile is N#Cc1cc(CCl)ccc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile?
The InChIKey is FMBARNVCLQLMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3NO/c15-7-9-1-2-14(10(3-9)8-18)19-13-5-11(16)4-12(17)6-13/h1-6H,7H2.
What are the key properties of 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile?
5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile has a molecular weight of 312.58 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile is sourced from PubChem (CID 114063689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).