4-diethoxyphosphoryl-4-isocyanobut-1-ene

C9H16NO3P — CID 131859549

IUPAC4-diethoxyphosphoryl-4-isocyanobut-1-ene
SMILES[C-]#[N+]C(CC=C)P(=O)(OCC)OCC
InChIInChI=1S/C9H16NO3P/c1-5-8-9(10-4)14(11,12-6-2)13-7-3/h5,9H,1,6-8H2,2-3H3
InChIKeySAJBGYOGEHYISP-UHFFFAOYSA-N
MW217.20 g/mol
LogP3.07
Rot. Bonds7

About 4-diethoxyphosphoryl-4-isocyanobut-1-ene

4-diethoxyphosphoryl-4-isocyanobut-1-ene (PubChem CID 131859549) has the molecular formula C9H16NO3P and a molecular weight of 217.20 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-4-isocyanobut-1-ene.

Molecular Properties

Compound Name4-diethoxyphosphoryl-4-isocyanobut-1-ene
PubChem CID131859549
Molecular FormulaC9H16NO3P
Molecular Weight217.20 g/mol
Exact Mass217.09
IUPAC Name4-diethoxyphosphoryl-4-isocyanobut-1-ene
SMILES[C-]#[N+]C(CC=C)P(=O)(OCC)OCC
InChIInChI=1S/C9H16NO3P/c1-5-8-9(10-4)14(11,12-6-2)13-7-3/h5,9H,1,6-8H2,2-3H3
InChIKeySAJBGYOGEHYISP-UHFFFAOYSA-N
XLogP3.07
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphorylbut-1-ene
CID 13357671
1-[ethoxy(methoxy)phosphoryl]prop-2-en-1-ol
CID 71365075
3-diethoxyphosphorylprop-1-ene
CID 573014
4-diethoxyphosphorylhex-5-en-3-ol
CID 11031859
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
4-azido-4-di(propan-2-yloxy)phosphorylbut-1-ene
CID 146164418
2-(1-diethoxyphosphorylbut-3-enoxy)oxane
CID 11335314
ethoxy(prop-2-enyl)phosphinate
CID 71365133
2-diethoxyphosphorylbutane
CID 2733649
1-diethoxyphosphorylethanamine
CID 5149858
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
2-[ethoxy(prop-2-enylsulfanyl)phosphoryl]oxyethanol
CID 88761264

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-4-isocyanobut-1-ene?
The IUPAC name of 4-diethoxyphosphoryl-4-isocyanobut-1-ene (CID 131859549) is 4-diethoxyphosphoryl-4-isocyanobut-1-ene.
What is the SMILES notation for 4-diethoxyphosphoryl-4-isocyanobut-1-ene?
The canonical SMILES for 4-diethoxyphosphoryl-4-isocyanobut-1-ene is [C-]#[N+]C(CC=C)P(=O)(OCC)OCC.
What is the InChIKey of 4-diethoxyphosphoryl-4-isocyanobut-1-ene?
The InChIKey is SAJBGYOGEHYISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO3P/c1-5-8-9(10-4)14(11,12-6-2)13-7-3/h5,9H,1,6-8H2,2-3H3.
What are the key properties of 4-diethoxyphosphoryl-4-isocyanobut-1-ene?
4-diethoxyphosphoryl-4-isocyanobut-1-ene has a molecular weight of 217.20 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-4-isocyanobut-1-ene is sourced from PubChem (CID 131859549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).