4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile

C16H17NO — CID 89327800

IUPAC4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile
SMILESCOC1=CC[C@@H](/C=C/c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H17NO/c1-18-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13/h2-7,10,14H,8-9,11H2,1H3/b3-2+/t14-/m1/s1
InChIKeyJZBRJUUWTVUEAZ-BAABZTOOSA-N
MW239.32 g/mol
LogP3.90
Rot. Bonds3

About 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile

4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile (PubChem CID 89327800) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile
PubChem CID89327800
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile
SMILESCOC1=CC[C@@H](/C=C/c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H17NO/c1-18-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13/h2-7,10,14H,8-9,11H2,1H3/b3-2+/t14-/m1/s1
InChIKeyJZBRJUUWTVUEAZ-BAABZTOOSA-N
XLogP3.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile (CID 89327800) is 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile is COC1=CC[C@@H](/C=C/c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile?
The InChIKey is JZBRJUUWTVUEAZ-BAABZTOOSA-N. The full InChI is InChI=1S/C16H17NO/c1-18-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13/h2-7,10,14H,8-9,11H2,1H3/b3-2+/t14-/m1/s1.
What are the key properties of 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile?
4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile is sourced from PubChem (CID 89327800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).