2-(3-prop-2-ynoxypropoxy)benzonitrile

C13H13NO2 — CID 43289788

IUPAC2-(3-prop-2-ynoxypropoxy)benzonitrile
SMILESC#CCOCCCOc1ccccc1C#N
InChIInChI=1S/C13H13NO2/c1-2-8-15-9-5-10-16-13-7-4-3-6-12(13)11-14/h1,3-4,6-7H,5,8-10H2
InChIKeyRGOSCFWPMJLWHK-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.98
Rot. Bonds6

About 2-(3-prop-2-ynoxypropoxy)benzonitrile

2-(3-prop-2-ynoxypropoxy)benzonitrile (PubChem CID 43289788) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(3-prop-2-ynoxypropoxy)benzonitrile.

Molecular Properties

Compound Name2-(3-prop-2-ynoxypropoxy)benzonitrile
PubChem CID43289788
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-(3-prop-2-ynoxypropoxy)benzonitrile
SMILESC#CCOCCCOc1ccccc1C#N
InChIInChI=1S/C13H13NO2/c1-2-8-15-9-5-10-16-13-7-4-3-6-12(13)11-14/h1,3-4,6-7H,5,8-10H2
InChIKeyRGOSCFWPMJLWHK-UHFFFAOYSA-N
XLogP1.98
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.98
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

2-prop-2-ynoxybenzonitrile
CID 11040948
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[3-[(2-bromophenyl)methoxy]propoxy]benzonitrile
CID 82808257
2-(5-chloropentoxy)benzonitrile
CID 43348424
2-(cyanomethoxy)benzonitrile
CID 4156437
2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
CID 43288957
2-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289722
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile
CID 62785228
3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile
CID 21014626
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769

Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-2-ynoxypropoxy)benzonitrile?
The IUPAC name of 2-(3-prop-2-ynoxypropoxy)benzonitrile (CID 43289788) is 2-(3-prop-2-ynoxypropoxy)benzonitrile.
What is the SMILES notation for 2-(3-prop-2-ynoxypropoxy)benzonitrile?
The canonical SMILES for 2-(3-prop-2-ynoxypropoxy)benzonitrile is C#CCOCCCOc1ccccc1C#N.
What is the InChIKey of 2-(3-prop-2-ynoxypropoxy)benzonitrile?
The InChIKey is RGOSCFWPMJLWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-8-15-9-5-10-16-13-7-4-3-6-12(13)11-14/h1,3-4,6-7H,5,8-10H2.
What are the key properties of 2-(3-prop-2-ynoxypropoxy)benzonitrile?
2-(3-prop-2-ynoxypropoxy)benzonitrile has a molecular weight of 215.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-ynoxypropoxy)benzonitrile is sourced from PubChem (CID 43289788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).