(Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile

C12H16NO4P — CID 3004923

IUPAC(Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C(/C)c1ccco1
InChIInChI=1S/C12H16NO4P/c1-4-16-18(14,17-5-2)12(9-13)10(3)11-7-6-8-15-11/h6-8H,4-5H2,1-3H3/b12-10-
InChIKeyZMUNIPNIVIABBB-BENRWUELSA-N
MW269.24 g/mol
LogP3.80
Rot. Bonds6

About (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile

(Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile (PubChem CID 3004923) has the molecular formula C12H16NO4P and a molecular weight of 269.24 g/mol. Its IUPAC name is (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile
PubChem CID3004923
Molecular FormulaC12H16NO4P
Molecular Weight269.24 g/mol
Exact Mass269.08
IUPAC Name(Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C(/C)c1ccco1
InChIInChI=1S/C12H16NO4P/c1-4-16-18(14,17-5-2)12(9-13)10(3)11-7-6-8-15-11/h6-8H,4-5H2,1-3H3/b12-10-
InChIKeyZMUNIPNIVIABBB-BENRWUELSA-N
XLogP3.80
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 53.80
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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Related Compounds

Malononitrile, furfurylidene-
CID 18606
5-[(Dimethoxycarbonyl)methyl]furan-2-carbonitrile
CID 4055237
2-Furanacrylic acid, alpha-cyano-, methyl ester
CID 5467940
Diethyl ((5-cyanofuran-2-yl)methyl)phosphonate
CID 1974278
(E)-2-diethoxyphosphoryl-3-(3-furyl)prop-2-enenitrile
CID 5467580
ethyl (2Z)-2-cyano-3-(2-furyl)acrylate
CID 5337852
Ethyl 2-Cyano-3-(2-furanyl)acrylate
CID 682084
Heptanal, 2-(2-furanylmethylene)-
CID 6022918
Ethyl 2-cyano-3-(furan-2-yl)prop-2-enoate
CID 222448
2-[1-(2-Furyl)ethylidene]malononitrile
CID 594082
2-(Diethoxyphosphorylmethyl)furan
CID 1626368
Diethyl-alpha-phosphono-beta-furyl acrylonitrile
CID 5822688

Frequently Asked Questions

What is the IUPAC name of (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile (CID 3004923) is (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C(/C)c1ccco1.
What is the InChIKey of (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile?
The InChIKey is ZMUNIPNIVIABBB-BENRWUELSA-N. The full InChI is InChI=1S/C12H16NO4P/c1-4-16-18(14,17-5-2)12(9-13)10(3)11-7-6-8-15-11/h6-8H,4-5H2,1-3H3/b12-10-.
What are the key properties of (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile?
(Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile has a molecular weight of 269.24 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile is sourced from PubChem (CID 3004923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).