(E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile

C15H11FN2O — CID 58780780

IUPAC(E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C\c2cccc(F)c2)cn1
InChIInChI=1S/C15H11FN2O/c1-19-15-6-5-12(10-18-15)13(9-17)7-11-3-2-4-14(16)8-11/h2-8,10H,1H3/b13-7-
InChIKeyDWUCQENWVUKDGW-QPEQYQDCSA-N
MW254.26 g/mol
LogP3.29
Rot. Bonds3

About (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile

(E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile (PubChem CID 58780780) has the molecular formula C15H11FN2O and a molecular weight of 254.26 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile
PubChem CID58780780
Molecular FormulaC15H11FN2O
Molecular Weight254.26 g/mol
Exact Mass254.09
IUPAC Name(E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C\c2cccc(F)c2)cn1
InChIInChI=1S/C15H11FN2O/c1-19-15-6-5-12(10-18-15)13(9-17)7-11-3-2-4-14(16)8-11/h2-8,10H,1H3/b13-7-
InChIKeyDWUCQENWVUKDGW-QPEQYQDCSA-N
XLogP3.29
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile (CID 58780780) is (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile is COc1ccc(/C(C#N)=C\c2cccc(F)c2)cn1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
The InChIKey is DWUCQENWVUKDGW-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H11FN2O/c1-19-15-6-5-12(10-18-15)13(9-17)7-11-3-2-4-14(16)8-11/h2-8,10H,1H3/b13-7-.
What are the key properties of (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
(E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile has a molecular weight of 254.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 58780780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).