3-(5-oxohexoxy)benzonitrile

C13H15NO2 — CID 62030651

IUPAC3-(5-oxohexoxy)benzonitrile
SMILESCC(=O)CCCCOc1cccc(C#N)c1
InChIInChI=1S/C13H15NO2/c1-11(15)5-2-3-8-16-13-7-4-6-12(9-13)10-14/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeySZJBVBVVUCEBFJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.70
Rot. Bonds6

About 3-(5-oxohexoxy)benzonitrile

3-(5-oxohexoxy)benzonitrile (PubChem CID 62030651) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(5-oxohexoxy)benzonitrile.

Molecular Properties

Compound Name3-(5-oxohexoxy)benzonitrile
PubChem CID62030651
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(5-oxohexoxy)benzonitrile
SMILESCC(=O)CCCCOc1cccc(C#N)c1
InChIInChI=1S/C13H15NO2/c1-11(15)5-2-3-8-16-13-7-4-6-12(9-13)10-14/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeySZJBVBVVUCEBFJ-UHFFFAOYSA-N
XLogP2.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412
3-(6-bromohexoxy)benzonitrile
CID 13450889
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile
CID 60643686
3-(2-oxopentoxy)benzonitrile
CID 62044494
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
2-chloro-N-[3-(3-cyanophenoxy)propyl]acetamide
CID 118436983
5-(3-cyanophenoxy)-N-(6-methylquinolin-8-yl)pentanamide
CID 75396943
3-(3-ethylsulfinylpropoxy)benzonitrile
CID 64692110
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxohexoxy)benzonitrile?
The IUPAC name of 3-(5-oxohexoxy)benzonitrile (CID 62030651) is 3-(5-oxohexoxy)benzonitrile.
What is the SMILES notation for 3-(5-oxohexoxy)benzonitrile?
The canonical SMILES for 3-(5-oxohexoxy)benzonitrile is CC(=O)CCCCOc1cccc(C#N)c1.
What is the InChIKey of 3-(5-oxohexoxy)benzonitrile?
The InChIKey is SZJBVBVVUCEBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-11(15)5-2-3-8-16-13-7-4-6-12(9-13)10-14/h4,6-7,9H,2-3,5,8H2,1H3.
What are the key properties of 3-(5-oxohexoxy)benzonitrile?
3-(5-oxohexoxy)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxohexoxy)benzonitrile is sourced from PubChem (CID 62030651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).