2-(2-pentoxyphenyl)acetonitrile

C13H17NO — CID 19869712

IUPAC2-(2-pentoxyphenyl)acetonitrile
SMILESCCCCCOc1ccccc1CC#N
InChIInChI=1S/C13H17NO/c1-2-3-6-11-15-13-8-5-4-7-12(13)9-10-14/h4-5,7-8H,2-3,6,9,11H2,1H3
InChIKeyWPEQXMYEGATNSM-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.32
Rot. Bonds6

About 2-(2-pentoxyphenyl)acetonitrile

2-(2-pentoxyphenyl)acetonitrile (PubChem CID 19869712) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-(2-pentoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-pentoxyphenyl)acetonitrile
PubChem CID19869712
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-(2-pentoxyphenyl)acetonitrile
SMILESCCCCCOc1ccccc1CC#N
InChIInChI=1S/C13H17NO/c1-2-3-6-11-15-13-8-5-4-7-12(13)9-10-14/h4-5,7-8H,2-3,6,9,11H2,1H3
InChIKeyWPEQXMYEGATNSM-UHFFFAOYSA-N
XLogP3.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile
CID 151705532
1-ethyl-2-heptoxybenzene
CID 22723794
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
2-[2-(cyanomethoxy)phenyl]acetonitrile
CID 55267337
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
(2-octoxyphenyl)methanol
CID 43128604
2-(2-but-3-enoxyphenyl)acetonitrile
CID 118308847
2-(2-pentoxyphenyl)ethanol
CID 91657515
1-but-3-ynyl-2-pentoxybenzene
CID 11665685
2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile
CID 19050198

Frequently Asked Questions

What is the IUPAC name of 2-(2-pentoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-pentoxyphenyl)acetonitrile (CID 19869712) is 2-(2-pentoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-pentoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-pentoxyphenyl)acetonitrile is CCCCCOc1ccccc1CC#N.
What is the InChIKey of 2-(2-pentoxyphenyl)acetonitrile?
The InChIKey is WPEQXMYEGATNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-3-6-11-15-13-8-5-4-7-12(13)9-10-14/h4-5,7-8H,2-3,6,9,11H2,1H3.
What are the key properties of 2-(2-pentoxyphenyl)acetonitrile?
2-(2-pentoxyphenyl)acetonitrile has a molecular weight of 203.28 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentoxyphenyl)acetonitrile is sourced from PubChem (CID 19869712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).