ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate

C10H16NO5P — CID 5383980

IUPACethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/P(=O)(OCC)OCC
InChIInChI=1S/C10H16NO5P/c1-4-14-10(12)9(7-11)8-17(13,15-5-2)16-6-3/h8H,4-6H2,1-3H3/b9-8+
InChIKeyXTMHXUHMNUOIEF-CMDGGOBGSA-N
MW261.21 g/mol
LogP2.22
Rot. Bonds7

About ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate

ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate (PubChem CID 5383980) has the molecular formula C10H16NO5P and a molecular weight of 261.21 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
PubChem CID5383980
Molecular FormulaC10H16NO5P
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Nameethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/P(=O)(OCC)OCC
InChIInChI=1S/C10H16NO5P/c1-4-14-10(12)9(7-11)8-17(13,15-5-2)16-6-3/h8H,4-6H2,1-3H3/b9-8+
InChIKeyXTMHXUHMNUOIEF-CMDGGOBGSA-N
XLogP2.22
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-diethoxyphosphoryl-2-(diethylamino)prop-2-enenitrile
CID 23419742
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
2-diethoxyphosphoryl-1-ethoxyethenol
CID 15972171
ethyl (E)-2-cyano-3-nitroprop-2-enoate
CID 21234990
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
ethyl (E)-2-ethynylbut-2-enoate
CID 5365511
(1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol
CID 134871026
ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
CID 5285263
ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate (CID 5383980) is ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate is CCOC(=O)/C(C#N)=C/P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate?
The InChIKey is XTMHXUHMNUOIEF-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H16NO5P/c1-4-14-10(12)9(7-11)8-17(13,15-5-2)16-6-3/h8H,4-6H2,1-3H3/b9-8+.
What are the key properties of ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate?
ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate has a molecular weight of 261.21 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate is sourced from PubChem (CID 5383980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).