(4-cyanophenyl) 6-chlorohexanoate

C13H14ClNO2 — CID 532385

IUPAC(4-cyanophenyl) 6-chlorohexanoate
SMILESN#Cc1ccc(OC(=O)CCCCCCl)cc1
InChIInChI=1S/C13H14ClNO2/c14-9-3-1-2-4-13(16)17-12-7-5-11(10-15)6-8-12/h5-8H,1-4,9H2
InChIKeySDRUVBBNRXNYRO-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.26
Rot. Bonds6

About (4-cyanophenyl) 6-chlorohexanoate

(4-cyanophenyl) 6-chlorohexanoate (PubChem CID 532385) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is (4-cyanophenyl) 6-chlorohexanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 6-chlorohexanoate
PubChem CID532385
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name(4-cyanophenyl) 6-chlorohexanoate
SMILESN#Cc1ccc(OC(=O)CCCCCCl)cc1
InChIInChI=1S/C13H14ClNO2/c14-9-3-1-2-4-13(16)17-12-7-5-11(10-15)6-8-12/h5-8H,1-4,9H2
InChIKeySDRUVBBNRXNYRO-UHFFFAOYSA-N
XLogP3.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-bromobutanoate
CID 532372
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CID 91713589
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CID 24726786
1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709134
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
(4-cyanophenyl) propanoate
CID 643285
[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate
CID 101258067
(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate
CID 2471189
(6-cyanonaphthalen-2-yl) heptanoate
CID 22217405
(6-cyanonaphthalen-2-yl) decanoate
CID 597944
6-(4-cyanophenoxy)hexanoic acid
CID 22388922

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 6-chlorohexanoate?
The IUPAC name of (4-cyanophenyl) 6-chlorohexanoate (CID 532385) is (4-cyanophenyl) 6-chlorohexanoate.
What is the SMILES notation for (4-cyanophenyl) 6-chlorohexanoate?
The canonical SMILES for (4-cyanophenyl) 6-chlorohexanoate is N#Cc1ccc(OC(=O)CCCCCCl)cc1.
What is the InChIKey of (4-cyanophenyl) 6-chlorohexanoate?
The InChIKey is SDRUVBBNRXNYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-9-3-1-2-4-13(16)17-12-7-5-11(10-15)6-8-12/h5-8H,1-4,9H2.
What are the key properties of (4-cyanophenyl) 6-chlorohexanoate?
(4-cyanophenyl) 6-chlorohexanoate has a molecular weight of 251.71 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 6-chlorohexanoate is sourced from PubChem (CID 532385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).