3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile

C16H13Cl2NO — CID 102668784

IUPAC3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
SMILESCc1ccc(OCc2ccc(C#N)cc2Cl)c(CCl)c1
InChIInChI=1S/C16H13Cl2NO/c1-11-2-5-16(14(6-11)8-17)20-10-13-4-3-12(9-19)7-15(13)18/h2-7H,8,10H2,1H3
InChIKeyDKXKSXNLHOHQIK-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.84
Rot. Bonds4

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

3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile (PubChem CID 102668784) has the molecular formula C16H13Cl2NO and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
PubChem CID102668784
Molecular FormulaC16H13Cl2NO
Molecular Weight306.19 g/mol
Exact Mass305.04
IUPAC Name3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
SMILESCc1ccc(OCc2ccc(C#N)cc2Cl)c(CCl)c1
InChIInChI=1S/C16H13Cl2NO/c1-11-2-5-16(14(6-11)8-17)20-10-13-4-3-12(9-19)7-15(13)18/h2-7H,8,10H2,1H3
InChIKeyDKXKSXNLHOHQIK-UHFFFAOYSA-N
XLogP4.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.84
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

4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 102663666
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile (CID 102668784) is 3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile is Cc1ccc(OCc2ccc(C#N)cc2Cl)c(CCl)c1.
What is the InChIKey of 3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile?
The InChIKey is DKXKSXNLHOHQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO/c1-11-2-5-16(14(6-11)8-17)20-10-13-4-3-12(9-19)7-15(13)18/h2-7H,8,10H2,1H3.
What are the key properties of 3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile?
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile has a molecular weight of 306.19 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 102668784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).