diethyl hydrogen phosphate;formonitrile

C5H12NO4P — CID 87389342

IUPACdiethyl hydrogen phosphate;formonitrile
SMILESC#N.CCOP(=O)(O)OCC
InChIInChI=1S/C4H11O4P.CHN/c1-3-7-9(5,6)8-4-2;1-2/h3-4H2,1-2H3,(H,5,6);1H
InChIKeyLKLQJITXRVCUJW-UHFFFAOYSA-N
MW181.13 g/mol
LogP1.30
Rot. Bonds4

About diethyl hydrogen phosphate;formonitrile

diethyl hydrogen phosphate;formonitrile (PubChem CID 87389342) has the molecular formula C5H12NO4P and a molecular weight of 181.13 g/mol. Its IUPAC name is diethyl hydrogen phosphate;formonitrile.

Molecular Properties

Compound Namediethyl hydrogen phosphate;formonitrile
PubChem CID87389342
Molecular FormulaC5H12NO4P
Molecular Weight181.13 g/mol
Exact Mass181.05
IUPAC Namediethyl hydrogen phosphate;formonitrile
SMILESC#N.CCOP(=O)(O)OCC
InChIInChI=1S/C4H11O4P.CHN/c1-3-7-9(5,6)8-4-2;1-2/h3-4H2,1-2H3,(H,5,6);1H
InChIKeyLKLQJITXRVCUJW-UHFFFAOYSA-N
XLogP1.30
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.13
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 54611578
diethyl hydrogen phosphate;sulfane
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4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid
CID 58291192
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CID 174883301

Frequently Asked Questions

What is the IUPAC name of diethyl hydrogen phosphate;formonitrile?
The IUPAC name of diethyl hydrogen phosphate;formonitrile (CID 87389342) is diethyl hydrogen phosphate;formonitrile.
What is the SMILES notation for diethyl hydrogen phosphate;formonitrile?
The canonical SMILES for diethyl hydrogen phosphate;formonitrile is C#N.CCOP(=O)(O)OCC.
What is the InChIKey of diethyl hydrogen phosphate;formonitrile?
The InChIKey is LKLQJITXRVCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O4P.CHN/c1-3-7-9(5,6)8-4-2;1-2/h3-4H2,1-2H3,(H,5,6);1H.
What are the key properties of diethyl hydrogen phosphate;formonitrile?
diethyl hydrogen phosphate;formonitrile has a molecular weight of 181.13 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hydrogen phosphate;formonitrile is sourced from PubChem (CID 87389342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).