3-(6-chlorohexoxy)-4-methylbenzonitrile

C14H18ClNO — CID 107657561

IUPAC3-(6-chlorohexoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCCCCCCCl
InChIInChI=1S/C14H18ClNO/c1-12-6-7-13(11-16)10-14(12)17-9-5-3-2-4-8-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyBJSAMVNLLSHBLB-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.04
Rot. Bonds7

About 3-(6-chlorohexoxy)-4-methylbenzonitrile

3-(6-chlorohexoxy)-4-methylbenzonitrile (PubChem CID 107657561) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-(6-chlorohexoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(6-chlorohexoxy)-4-methylbenzonitrile
PubChem CID107657561
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name3-(6-chlorohexoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCCCCCCCl
InChIInChI=1S/C14H18ClNO/c1-12-6-7-13(11-16)10-14(12)17-9-5-3-2-4-8-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyBJSAMVNLLSHBLB-UHFFFAOYSA-N
XLogP4.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
2-(6-chlorohexoxy)-4-fluoro-1-methylbenzene
CID 102981403
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
3-ethoxy-4-hexoxybenzonitrile
CID 20993567

Frequently Asked Questions

What is the IUPAC name of 3-(6-chlorohexoxy)-4-methylbenzonitrile?
The IUPAC name of 3-(6-chlorohexoxy)-4-methylbenzonitrile (CID 107657561) is 3-(6-chlorohexoxy)-4-methylbenzonitrile.
What is the SMILES notation for 3-(6-chlorohexoxy)-4-methylbenzonitrile?
The canonical SMILES for 3-(6-chlorohexoxy)-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCCCCCCCl.
What is the InChIKey of 3-(6-chlorohexoxy)-4-methylbenzonitrile?
The InChIKey is BJSAMVNLLSHBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-12-6-7-13(11-16)10-14(12)17-9-5-3-2-4-8-15/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 3-(6-chlorohexoxy)-4-methylbenzonitrile?
3-(6-chlorohexoxy)-4-methylbenzonitrile has a molecular weight of 251.76 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexoxy)-4-methylbenzonitrile is sourced from PubChem (CID 107657561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).