2-[(E)-but-2-enoxy]-4-chlorobenzonitrile

C11H10ClNO — CID 63093930

IUPAC2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
SMILESC/C=C/COc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H10ClNO/c1-2-3-6-14-11-7-10(12)5-4-9(11)8-13/h2-5,7H,6H2,1H3/b3-2+
InChIKeyZVOLMIACHGZXSD-NSCUHMNNSA-N
MW207.66 g/mol
LogP3.17
Rot. Bonds3

About 2-[(E)-but-2-enoxy]-4-chlorobenzonitrile

2-[(E)-but-2-enoxy]-4-chlorobenzonitrile (PubChem CID 63093930) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
PubChem CID63093930
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
SMILESC/C=C/COc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H10ClNO/c1-2-3-6-14-11-7-10(12)5-4-9(11)8-13/h2-5,7H,6H2,1H3/b3-2+
InChIKeyZVOLMIACHGZXSD-NSCUHMNNSA-N
XLogP3.17
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoxy]-4-chlorobenzonitrile?
The IUPAC name of 2-[(E)-but-2-enoxy]-4-chlorobenzonitrile (CID 63093930) is 2-[(E)-but-2-enoxy]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(E)-but-2-enoxy]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(E)-but-2-enoxy]-4-chlorobenzonitrile is C/C=C/COc1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[(E)-but-2-enoxy]-4-chlorobenzonitrile?
The InChIKey is ZVOLMIACHGZXSD-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-2-3-6-14-11-7-10(12)5-4-9(11)8-13/h2-5,7H,6H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enoxy]-4-chlorobenzonitrile?
2-[(E)-but-2-enoxy]-4-chlorobenzonitrile has a molecular weight of 207.66 g/mol, XLogP of 3.17, 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]-4-chlorobenzonitrile is sourced from PubChem (CID 63093930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).