methyl 4-(1-cyanopentyl)benzoate

C14H17NO2 — CID 135008260

IUPACmethyl 4-(1-cyanopentyl)benzoate
SMILESCCCCC(C#N)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H17NO2/c1-3-4-5-13(10-15)11-6-8-12(9-7-11)14(16)17-2/h6-9,13H,3-5H2,1-2H3
InChIKeyWQUHKLTUQFMFLC-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.27
Rot. Bonds5

About methyl 4-(1-cyanopentyl)benzoate

methyl 4-(1-cyanopentyl)benzoate (PubChem CID 135008260) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 4-(1-cyanopentyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-cyanopentyl)benzoate
PubChem CID135008260
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namemethyl 4-(1-cyanopentyl)benzoate
SMILESCCCCC(C#N)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H17NO2/c1-3-4-5-13(10-15)11-6-8-12(9-7-11)14(16)17-2/h6-9,13H,3-5H2,1-2H3
InChIKeyWQUHKLTUQFMFLC-UHFFFAOYSA-N
XLogP3.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
CID 88905789
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[cyano(ethylamino)methyl]benzoate
CID 43345098
2-(4-tert-butylphenyl)hexanenitrile
CID 164597888
methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
CID 55063060
ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate
CID 162413055
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
hexane;methyl 4-methylbenzoate
CID 143689226
butyl 4-(dicyanomethyl)benzoate
CID 102386818
methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate
CID 162514870
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyanopentyl)benzoate?
The IUPAC name of methyl 4-(1-cyanopentyl)benzoate (CID 135008260) is methyl 4-(1-cyanopentyl)benzoate.
What is the SMILES notation for methyl 4-(1-cyanopentyl)benzoate?
The canonical SMILES for methyl 4-(1-cyanopentyl)benzoate is CCCCC(C#N)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(1-cyanopentyl)benzoate?
The InChIKey is WQUHKLTUQFMFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-5-13(10-15)11-6-8-12(9-7-11)14(16)17-2/h6-9,13H,3-5H2,1-2H3.
What are the key properties of methyl 4-(1-cyanopentyl)benzoate?
methyl 4-(1-cyanopentyl)benzoate has a molecular weight of 231.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyanopentyl)benzoate is sourced from PubChem (CID 135008260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).