3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile

C14H18NO3P — CID 91356642

IUPAC3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile
SMILESCCOP(=O)(CC=Cc1cccc(C#N)c1)OCC
InChIInChI=1S/C14H18NO3P/c1-3-17-19(16,18-4-2)10-6-9-13-7-5-8-14(11-13)12-15/h5-9,11H,3-4,10H2,1-2H3
InChIKeyMMXPKWSPVASEGP-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.84
Rot. Bonds7

About 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile

3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile (PubChem CID 91356642) has the molecular formula C14H18NO3P and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile.

Molecular Properties

Compound Name3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile
PubChem CID91356642
Molecular FormulaC14H18NO3P
Molecular Weight279.28 g/mol
Exact Mass279.10
IUPAC Name3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile
SMILESCCOP(=O)(CC=Cc1cccc(C#N)c1)OCC
InChIInChI=1S/C14H18NO3P/c1-3-17-19(16,18-4-2)10-6-9-13-7-5-8-14(11-13)12-15/h5-9,11H,3-4,10H2,1-2H3
InChIKeyMMXPKWSPVASEGP-UHFFFAOYSA-N
XLogP3.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-but-1-enylbenzonitrile
CID 66844628
1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine
CID 91261966
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
N-[4-(3-cyanophenyl)but-3-enyl]acetamide
CID 170488372
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-formylbenzonitrile;propanal
CID 174810300
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
3-[(Z)-3-methylbut-1-enyl]benzonitrile
CID 13297012
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61012788
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
3-deuteriocarbonylbenzonitrile
CID 11062427

Frequently Asked Questions

What is the IUPAC name of 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile?
The IUPAC name of 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile (CID 91356642) is 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile.
What is the SMILES notation for 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile?
The canonical SMILES for 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile is CCOP(=O)(CC=Cc1cccc(C#N)c1)OCC.
What is the InChIKey of 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile?
The InChIKey is MMXPKWSPVASEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO3P/c1-3-17-19(16,18-4-2)10-6-9-13-7-5-8-14(11-13)12-15/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile?
3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile has a molecular weight of 279.28 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile is sourced from PubChem (CID 91356642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).