(E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile

C15H9F2NO2 — CID 9366758

IUPAC(E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
SMILESCc1occc1C(=O)/C(C#N)=C/c1ccc(F)cc1F
InChIInChI=1S/C15H9F2NO2/c1-9-13(4-5-20-9)15(19)11(8-18)6-10-2-3-12(16)7-14(10)17/h2-7H,1H3/b11-6+
InChIKeyGXUYABBUGRQICO-IZZDOVSWSA-N
MW273.24 g/mol
LogP3.66
Rot. Bonds3

About (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile

(E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile (PubChem CID 9366758) has the molecular formula C15H9F2NO2 and a molecular weight of 273.24 g/mol. Its IUPAC name is (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
PubChem CID9366758
Molecular FormulaC15H9F2NO2
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name(E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
SMILESCc1occc1C(=O)/C(C#N)=C/c1ccc(F)cc1F
InChIInChI=1S/C15H9F2NO2/c1-9-13(4-5-20-9)15(19)11(8-18)6-10-2-3-12(16)7-14(10)17/h2-7H,1H3/b11-6+
InChIKeyGXUYABBUGRQICO-IZZDOVSWSA-N
XLogP3.66
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile (CID 9366758) is (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile is Cc1occc1C(=O)/C(C#N)=C/c1ccc(F)cc1F.
What is the InChIKey of (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
The InChIKey is GXUYABBUGRQICO-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H9F2NO2/c1-9-13(4-5-20-9)15(19)11(8-18)6-10-2-3-12(16)7-14(10)17/h2-7H,1H3/b11-6+.
What are the key properties of (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
(E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile has a molecular weight of 273.24 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9366758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).