2,3-bis(prop-2-enoxy)benzonitrile

C13H13NO2 — CID 118571042

IUPAC2,3-bis(prop-2-enoxy)benzonitrile
SMILESC=CCOc1cccc(C#N)c1OCC=C
InChIInChI=1S/C13H13NO2/c1-3-8-15-12-7-5-6-11(10-14)13(12)16-9-4-2/h3-7H,1-2,8-9H2
InChIKeyIRNNXQBFHLMSPS-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.69
Rot. Bonds6

About 2,3-bis(prop-2-enoxy)benzonitrile

2,3-bis(prop-2-enoxy)benzonitrile (PubChem CID 118571042) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2,3-bis(prop-2-enoxy)benzonitrile.

Molecular Properties

Compound Name2,3-bis(prop-2-enoxy)benzonitrile
PubChem CID118571042
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2,3-bis(prop-2-enoxy)benzonitrile
SMILESC=CCOc1cccc(C#N)c1OCC=C
InChIInChI=1S/C13H13NO2/c1-3-8-15-12-7-5-6-11(10-14)13(12)16-9-4-2/h3-7H,1-2,8-9H2
InChIKeyIRNNXQBFHLMSPS-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-bis(prop-2-enoxy)benzonitrile 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

1-methoxy-2,3-bis(prop-2-enoxy)benzene
CID 11160335
1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene
CID 101448518
3-ethoxy-2-prop-2-ynoxybenzonitrile
CID 100585615
1-prop-2-enoxyanthracene
CID 141089148
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
oxirane;1-prop-2-enoxynaphthalene
CID 174790954
2-[(E)-but-2-enoxy]benzonitrile
CID 15264428
2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile
CID 20992354
CID 153450220
CID 153450220
3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22681564
5-prop-2-enoxy-2H-isoquinolin-1-one
CID 43985645
3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile
CID 100584500

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(prop-2-enoxy)benzonitrile?
The IUPAC name of 2,3-bis(prop-2-enoxy)benzonitrile (CID 118571042) is 2,3-bis(prop-2-enoxy)benzonitrile.
What is the SMILES notation for 2,3-bis(prop-2-enoxy)benzonitrile?
The canonical SMILES for 2,3-bis(prop-2-enoxy)benzonitrile is C=CCOc1cccc(C#N)c1OCC=C.
What is the InChIKey of 2,3-bis(prop-2-enoxy)benzonitrile?
The InChIKey is IRNNXQBFHLMSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-8-15-12-7-5-6-11(10-14)13(12)16-9-4-2/h3-7H,1-2,8-9H2.
What are the key properties of 2,3-bis(prop-2-enoxy)benzonitrile?
2,3-bis(prop-2-enoxy)benzonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(prop-2-enoxy)benzonitrile is sourced from PubChem (CID 118571042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).