3-methoxy-5-pent-4-ynoxybenzonitrile

C13H13NO2 — CID 103567166

IUPAC3-methoxy-5-pent-4-ynoxybenzonitrile
SMILESC#CCCCOc1cc(C#N)cc(OC)c1
InChIInChI=1S/C13H13NO2/c1-3-4-5-6-16-13-8-11(10-14)7-12(9-13)15-2/h1,7-9H,4-6H2,2H3
InChIKeyFNAOCNGWMKOORI-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.36
Rot. Bonds5

About 3-methoxy-5-pent-4-ynoxybenzonitrile

3-methoxy-5-pent-4-ynoxybenzonitrile (PubChem CID 103567166) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-methoxy-5-pent-4-ynoxybenzonitrile.

Molecular Properties

Compound Name3-methoxy-5-pent-4-ynoxybenzonitrile
PubChem CID103567166
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-methoxy-5-pent-4-ynoxybenzonitrile
SMILESC#CCCCOc1cc(C#N)cc(OC)c1
InChIInChI=1S/C13H13NO2/c1-3-4-5-6-16-13-8-11(10-14)7-12(9-13)15-2/h1,7-9H,4-6H2,2H3
InChIKeyFNAOCNGWMKOORI-UHFFFAOYSA-N
XLogP2.36
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
5-(3,5-dimethoxyphenoxy)pentanenitrile
CID 55025373
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
2-(3-cyano-5-methoxyphenoxy)ethanesulfonamide
CID 103568365
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047
3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile
CID 103566652
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-pent-4-ynoxybenzonitrile?
The IUPAC name of 3-methoxy-5-pent-4-ynoxybenzonitrile (CID 103567166) is 3-methoxy-5-pent-4-ynoxybenzonitrile.
What is the SMILES notation for 3-methoxy-5-pent-4-ynoxybenzonitrile?
The canonical SMILES for 3-methoxy-5-pent-4-ynoxybenzonitrile is C#CCCCOc1cc(C#N)cc(OC)c1.
What is the InChIKey of 3-methoxy-5-pent-4-ynoxybenzonitrile?
The InChIKey is FNAOCNGWMKOORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-4-5-6-16-13-8-11(10-14)7-12(9-13)15-2/h1,7-9H,4-6H2,2H3.
What are the key properties of 3-methoxy-5-pent-4-ynoxybenzonitrile?
3-methoxy-5-pent-4-ynoxybenzonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-pent-4-ynoxybenzonitrile is sourced from PubChem (CID 103567166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).