(E)-4-methoxy-3-phenylbut-2-enenitrile

C11H11NO — CID 103465888

IUPAC(E)-4-methoxy-3-phenylbut-2-enenitrile
SMILESCOC/C(=C/C#N)c1ccccc1
InChIInChI=1S/C11H11NO/c1-13-9-11(7-8-12)10-5-3-2-4-6-10/h2-7H,9H2,1H3/b11-7-
InChIKeyHCYMBMPSYSWMNI-XFFZJAGNSA-N
MW173.21 g/mol
LogP2.24
Rot. Bonds3

About (E)-4-methoxy-3-phenylbut-2-enenitrile

(E)-4-methoxy-3-phenylbut-2-enenitrile (PubChem CID 103465888) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is (E)-4-methoxy-3-phenylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-methoxy-3-phenylbut-2-enenitrile
PubChem CID103465888
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name(E)-4-methoxy-3-phenylbut-2-enenitrile
SMILESCOC/C(=C/C#N)c1ccccc1
InChIInChI=1S/C11H11NO/c1-13-9-11(7-8-12)10-5-3-2-4-6-10/h2-7H,9H2,1H3/b11-7-
InChIKeyHCYMBMPSYSWMNI-XFFZJAGNSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
lithium [(E)-2-cyano-1-phenylethenyl]azanide
CID 101430283
(Z)-3-cyano-2-phenylprop-2-enoic acid
CID 18415171
(Z)-4-methoxy-4-phenylbut-3-enenitrile
CID 13065937
(Z)-4-methyl-3-phenylpent-2-enenitrile
CID 23262622
(E)-4-methyl-3-phenylpent-2-enenitrile
CID 13354635
(E)-3-[(E)-2-cyano-1-phenylethenyl]tellanyl-3-phenylprop-2-enenitrile
CID 13159605
(E)-3-phenoxy-3-phenylprop-2-enenitrile
CID 66560639
(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile
CID 134849106
3-anilino-3-ethoxyprop-2-enenitrile
CID 130012976
1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one
CID 154229368

Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-3-phenylbut-2-enenitrile?
The IUPAC name of (E)-4-methoxy-3-phenylbut-2-enenitrile (CID 103465888) is (E)-4-methoxy-3-phenylbut-2-enenitrile.
What is the SMILES notation for (E)-4-methoxy-3-phenylbut-2-enenitrile?
The canonical SMILES for (E)-4-methoxy-3-phenylbut-2-enenitrile is COC/C(=C/C#N)c1ccccc1.
What is the InChIKey of (E)-4-methoxy-3-phenylbut-2-enenitrile?
The InChIKey is HCYMBMPSYSWMNI-XFFZJAGNSA-N. The full InChI is InChI=1S/C11H11NO/c1-13-9-11(7-8-12)10-5-3-2-4-6-10/h2-7H,9H2,1H3/b11-7-.
What are the key properties of (E)-4-methoxy-3-phenylbut-2-enenitrile?
(E)-4-methoxy-3-phenylbut-2-enenitrile has a molecular weight of 173.21 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-3-phenylbut-2-enenitrile is sourced from PubChem (CID 103465888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).