2-[(E)-but-2-enoxy]benzonitrile

C11H11NO — CID 15264428

IUPAC2-[(E)-but-2-enoxy]benzonitrile
SMILESC/C=C/COc1ccccc1C#N
InChIInChI=1S/C11H11NO/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h2-7H,8H2,1H3/b3-2+
InChIKeyVLLWKEJLDGBVRY-NSCUHMNNSA-N
MW173.21 g/mol
LogP2.51
Rot. Bonds3

About 2-[(E)-but-2-enoxy]benzonitrile

2-[(E)-but-2-enoxy]benzonitrile (PubChem CID 15264428) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]benzonitrile.

Molecular Properties

Compound Name2-[(E)-but-2-enoxy]benzonitrile
PubChem CID15264428
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2-[(E)-but-2-enoxy]benzonitrile
SMILESC/C=C/COc1ccccc1C#N
InChIInChI=1S/C11H11NO/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h2-7H,8H2,1H3/b3-2+
InChIKeyVLLWKEJLDGBVRY-NSCUHMNNSA-N
XLogP2.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
CID 63093930
2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
CID 81306477
1-[(E)-but-2-enoxy]-2-methylbenzene
CID 60773432
2-(methoxymethoxy)benzonitrile
CID 10352018
2-(cyanomethoxy)benzonitrile
CID 4156437
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(1H-pyrrol-2-ylmethoxy)benzonitrile
CID 117052814
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
2-prop-2-ynoxybenzonitrile
CID 11040948
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-phenylmethoxybenzonitrile;propane
CID 142369146
2-(2-cyanophenoxy)benzonitrile
CID 13435570

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoxy]benzonitrile?
The IUPAC name of 2-[(E)-but-2-enoxy]benzonitrile (CID 15264428) is 2-[(E)-but-2-enoxy]benzonitrile.
What is the SMILES notation for 2-[(E)-but-2-enoxy]benzonitrile?
The canonical SMILES for 2-[(E)-but-2-enoxy]benzonitrile is C/C=C/COc1ccccc1C#N.
What is the InChIKey of 2-[(E)-but-2-enoxy]benzonitrile?
The InChIKey is VLLWKEJLDGBVRY-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h2-7H,8H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enoxy]benzonitrile?
2-[(E)-but-2-enoxy]benzonitrile has a molecular weight of 173.21 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enoxy]benzonitrile is sourced from PubChem (CID 15264428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).