3-ethoxy-2-prop-2-ynoxybenzonitrile

C12H11NO2 — CID 100585615

IUPAC3-ethoxy-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1c(C#N)cccc1OCC
InChIInChI=1S/C12H11NO2/c1-3-8-15-12-10(9-13)6-5-7-11(12)14-4-2/h1,5-7H,4,8H2,2H3
InChIKeyUKVFHAKTWVCSQD-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.97
Rot. Bonds4

About 3-ethoxy-2-prop-2-ynoxybenzonitrile

3-ethoxy-2-prop-2-ynoxybenzonitrile (PubChem CID 100585615) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-ethoxy-2-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name3-ethoxy-2-prop-2-ynoxybenzonitrile
PubChem CID100585615
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name3-ethoxy-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1c(C#N)cccc1OCC
InChIInChI=1S/C12H11NO2/c1-3-8-15-12-10(9-13)6-5-7-11(12)14-4-2/h1,5-7H,4,8H2,2H3
InChIKeyUKVFHAKTWVCSQD-UHFFFAOYSA-N
XLogP1.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethoxy-2-prop-2-ynoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
2-prop-2-ynoxybenzonitrile
CID 11040948
3-ethoxy-2-sulfanylbenzonitrile
CID 91874372
2-amino-3-ethoxybenzonitrile
CID 82014474
(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 43366626
2,3-bis(prop-2-enoxy)benzonitrile
CID 118571042
2-ethoxy-3-fluorobenzonitrile
CID 90422615
2,6-diethoxybenzonitrile
CID 3018118
2,3-bis(prop-2-ynoxy)phenol
CID 139940757
2-[(2-ethoxy-6-formylphenoxy)methyl]benzonitrile
CID 43366521
2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
CID 43366847
2-(1-chloroethyl)-3-ethoxybenzonitrile
CID 174732760

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-prop-2-ynoxybenzonitrile?
The IUPAC name of 3-ethoxy-2-prop-2-ynoxybenzonitrile (CID 100585615) is 3-ethoxy-2-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 3-ethoxy-2-prop-2-ynoxybenzonitrile?
The canonical SMILES for 3-ethoxy-2-prop-2-ynoxybenzonitrile is C#CCOc1c(C#N)cccc1OCC.
What is the InChIKey of 3-ethoxy-2-prop-2-ynoxybenzonitrile?
The InChIKey is UKVFHAKTWVCSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-3-8-15-12-10(9-13)6-5-7-11(12)14-4-2/h1,5-7H,4,8H2,2H3.
What are the key properties of 3-ethoxy-2-prop-2-ynoxybenzonitrile?
3-ethoxy-2-prop-2-ynoxybenzonitrile has a molecular weight of 201.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 100585615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).