(E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile

C11H14NO4P — CID 5467580

IUPAC(E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1ccoc1
InChIInChI=1S/C11H14NO4P/c1-3-15-17(13,16-4-2)11(8-12)7-10-5-6-14-9-10/h5-7,9H,3-4H2,1-2H3/b11-7+
InChIKeyDRQVRDMZTZWQJR-YRNVUSSQSA-N
MW255.21 g/mol
LogP3.41
Rot. Bonds6

About (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile

(E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile (PubChem CID 5467580) has the molecular formula C11H14NO4P and a molecular weight of 255.21 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile
PubChem CID5467580
Molecular FormulaC11H14NO4P
Molecular Weight255.21 g/mol
Exact Mass255.07
IUPAC Name(E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1ccoc1
InChIInChI=1S/C11H14NO4P/c1-3-15-17(13,16-4-2)11(8-12)7-10-5-6-14-9-10/h5-7,9H,3-4H2,1-2H3/b11-7+
InChIKeyDRQVRDMZTZWQJR-YRNVUSSQSA-N
XLogP3.41
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile (CID 5467580) is (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C/c1ccoc1.
What is the InChIKey of (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile?
The InChIKey is DRQVRDMZTZWQJR-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H14NO4P/c1-3-15-17(13,16-4-2)11(8-12)7-10-5-6-14-9-10/h5-7,9H,3-4H2,1-2H3/b11-7+.
What are the key properties of (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile?
(E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile has a molecular weight of 255.21 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-3-(furan-3-yl)prop-2-enenitrile is sourced from PubChem (CID 5467580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).