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

C12H13NO2 — CID 81306477

IUPAC2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
SMILESC/C=C/COc1cc(OC)ccc1C#N
InChIInChI=1S/C12H13NO2/c1-3-4-7-15-12-8-11(14-2)6-5-10(12)9-13/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyBELUXOWLHMCTDZ-ONEGZZNKSA-N
MW203.24 g/mol
LogP2.52
Rot. Bonds4

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

2-[(E)-but-2-enoxy]-4-methoxybenzonitrile (PubChem CID 81306477) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
PubChem CID81306477
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
SMILESC/C=C/COc1cc(OC)ccc1C#N
InChIInChI=1S/C12H13NO2/c1-3-4-7-15-12-8-11(14-2)6-5-10(12)9-13/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyBELUXOWLHMCTDZ-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

2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
CID 63093930
2-[(E)-but-2-enoxy]benzonitrile
CID 15264428
3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
CID 103567035
2-[2-(dimethylamino)ethoxy]-4-methoxybenzonitrile
CID 22996186
2-but-2-enoxy-4-methoxybenzoic acid
CID 61379318
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
(1R)-1-[2-[(E)-but-2-enoxy]-4-methoxyphenyl]ethanol
CID 82001259
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
CID 106447586
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
2-[(3,4-dichlorophenyl)methoxy]-4-methoxybenzonitrile
CID 22683873

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoxy]-4-methoxybenzonitrile?
The IUPAC name of 2-[(E)-but-2-enoxy]-4-methoxybenzonitrile (CID 81306477) is 2-[(E)-but-2-enoxy]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(E)-but-2-enoxy]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(E)-but-2-enoxy]-4-methoxybenzonitrile is C/C=C/COc1cc(OC)ccc1C#N.
What is the InChIKey of 2-[(E)-but-2-enoxy]-4-methoxybenzonitrile?
The InChIKey is BELUXOWLHMCTDZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-4-7-15-12-8-11(14-2)6-5-10(12)9-13/h3-6,8H,7H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-but-2-enoxy]-4-methoxybenzonitrile?
2-[(E)-but-2-enoxy]-4-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 2-[(E)-but-2-enoxy]-4-methoxybenzonitrile is sourced from PubChem (CID 81306477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).