3-[(E)-but-2-enoxy]-5-methoxybenzonitrile

C12H13NO2 — CID 103567035

IUPAC3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
SMILESC/C=C/COc1cc(C#N)cc(OC)c1
InChIInChI=1S/C12H13NO2/c1-3-4-5-15-12-7-10(9-13)6-11(8-12)14-2/h3-4,6-8H,5H2,1-2H3/b4-3+
InChIKeyHQCLMCLMGCHJRS-ONEGZZNKSA-N
MW203.24 g/mol
LogP2.52
Rot. Bonds4

About 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile

3-[(E)-but-2-enoxy]-5-methoxybenzonitrile (PubChem CID 103567035) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
PubChem CID103567035
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
SMILESC/C=C/COc1cc(C#N)cc(OC)c1
InChIInChI=1S/C12H13NO2/c1-3-4-5-15-12-7-10(9-13)6-11(8-12)14-2/h3-4,6-8H,5H2,1-2H3/b4-3+
InChIKeyHQCLMCLMGCHJRS-ONEGZZNKSA-N
XLogP2.52
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
CID 81306477
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile (CID 103567035) is 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile is C/C=C/COc1cc(C#N)cc(OC)c1.
What is the InChIKey of 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile?
The InChIKey is HQCLMCLMGCHJRS-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-4-5-15-12-7-10(9-13)6-11(8-12)14-2/h3-4,6-8H,5H2,1-2H3/b4-3+.
What are the key properties of 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile?
3-[(E)-but-2-enoxy]-5-methoxybenzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103567035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).