2-cyanoethyl prop-2-enyl hydrogen phosphate

C6H10NO4P — CID 23116812

IUPAC2-cyanoethyl prop-2-enyl hydrogen phosphate
SMILESC=CCOP(=O)(O)OCCC#N
InChIInChI=1S/C6H10NO4P/c1-2-5-10-12(8,9)11-6-3-4-7/h2H,1,3,5-6H2,(H,8,9)
InChIKeyJMMOFQLIEDSTRJ-UHFFFAOYSA-N
MW191.12 g/mol
LogP1.22
Rot. Bonds6

About 2-cyanoethyl prop-2-enyl hydrogen phosphate

2-cyanoethyl prop-2-enyl hydrogen phosphate (PubChem CID 23116812) has the molecular formula C6H10NO4P and a molecular weight of 191.12 g/mol. Its IUPAC name is 2-cyanoethyl prop-2-enyl hydrogen phosphate.

Molecular Properties

Compound Name2-cyanoethyl prop-2-enyl hydrogen phosphate
PubChem CID23116812
Molecular FormulaC6H10NO4P
Molecular Weight191.12 g/mol
Exact Mass191.03
IUPAC Name2-cyanoethyl prop-2-enyl hydrogen phosphate
SMILESC=CCOP(=O)(O)OCCC#N
InChIInChI=1S/C6H10NO4P/c1-2-5-10-12(8,9)11-6-3-4-7/h2H,1,3,5-6H2,(H,8,9)
InChIKeyJMMOFQLIEDSTRJ-UHFFFAOYSA-N
XLogP1.22
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.12
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy(prop-2-enoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 88502358
tert-butyl N-[2-[2-cyanoethoxy(hydroxy)phosphoryl]oxyethyl]carbamate
CID 141250925
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
prop-2-enoxymethylphosphonic acid
CID 12585568
2-cyanoethyl dimethyl phosphate
CID 20665266
3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 11346724
methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23420398
trisodium;hydride;phosphoric acid;prop-2-enyl dihydrogen phosphate
CID 174828958
methanol;3-methoxypropanenitrile;prop-2-enenitrile
CID 163626340
2-cyanoethyl diethyl phosphate
CID 54310763
2-[hydroxy(2-prop-2-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 22568162
1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate
CID 171599723

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl prop-2-enyl hydrogen phosphate?
The IUPAC name of 2-cyanoethyl prop-2-enyl hydrogen phosphate (CID 23116812) is 2-cyanoethyl prop-2-enyl hydrogen phosphate.
What is the SMILES notation for 2-cyanoethyl prop-2-enyl hydrogen phosphate?
The canonical SMILES for 2-cyanoethyl prop-2-enyl hydrogen phosphate is C=CCOP(=O)(O)OCCC#N.
What is the InChIKey of 2-cyanoethyl prop-2-enyl hydrogen phosphate?
The InChIKey is JMMOFQLIEDSTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO4P/c1-2-5-10-12(8,9)11-6-3-4-7/h2H,1,3,5-6H2,(H,8,9).
What are the key properties of 2-cyanoethyl prop-2-enyl hydrogen phosphate?
2-cyanoethyl prop-2-enyl hydrogen phosphate has a molecular weight of 191.12 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl prop-2-enyl hydrogen phosphate is sourced from PubChem (CID 23116812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).