(E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile

C13H15BrNO3P — CID 5388625

IUPAC(E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1cccc(Br)c1
InChIInChI=1S/C13H15BrNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-6-5-7-12(14)8-11/h5-9H,3-4H2,1-2H3/b13-9+
InChIKeyPHJGTFFIBWUKNI-UKTHLTGXSA-N
MW344.15 g/mol
LogP4.58
Rot. Bonds6

About (E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile

(E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile (PubChem CID 5388625) has the molecular formula C13H15BrNO3P and a molecular weight of 344.15 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile
PubChem CID5388625
Molecular FormulaC13H15BrNO3P
Molecular Weight344.15 g/mol
Exact Mass343.00
IUPAC Name(E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1cccc(Br)c1
InChIInChI=1S/C13H15BrNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-6-5-7-12(14)8-11/h5-9H,3-4H2,1-2H3/b13-9+
InChIKeyPHJGTFFIBWUKNI-UKTHLTGXSA-N
XLogP4.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile (CID 5388625) is (E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile?
The InChIKey is PHJGTFFIBWUKNI-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H15BrNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-6-5-7-12(14)8-11/h5-9H,3-4H2,1-2H3/b13-9+.
What are the key properties of (E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile?
(E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile has a molecular weight of 344.15 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile is sourced from PubChem (CID 5388625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).