diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole

C9H21N2O4P — CID 162039281

IUPACdiethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole
SMILESCCOP(=O)(O)OCC.CN1C=CN(C)C1
InChIInChI=1S/C5H10N2.C4H11O4P/c1-6-3-4-7(2)5-6;1-3-7-9(5,6)8-4-2/h3-4H,5H2,1-2H3;3-4H2,1-2H3,(H,5,6)
InChIKeyYXBCPIQWTSZNCR-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.45
Rot. Bonds4

About diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole

diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole (PubChem CID 162039281) has the molecular formula C9H21N2O4P and a molecular weight of 252.25 g/mol. Its IUPAC name is diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole.

Molecular Properties

Compound Namediethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole
PubChem CID162039281
Molecular FormulaC9H21N2O4P
Molecular Weight252.25 g/mol
Exact Mass252.12
IUPAC Namediethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole
SMILESCCOP(=O)(O)OCC.CN1C=CN(C)C1
InChIInChI=1S/C5H10N2.C4H11O4P/c1-6-3-4-7(2)5-6;1-3-7-9(5,6)8-4-2/h3-4H,5H2,1-2H3;3-4H2,1-2H3,(H,5,6)
InChIKeyYXBCPIQWTSZNCR-UHFFFAOYSA-N
XLogP1.45
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl hydrogen phosphate;1,3-diethyl-2H-imidazole
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CID 54611578
CID 54611578
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
diethyl hydrogen phosphate;formonitrile
CID 87389342
sodium;acetic acid;diethyl hydrogen phosphate;hydride
CID 175141912
diethyl hydrogen phosphate;piperazine
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CID 174942095
1-ethyl-3-methyl-2H-imidazole;phosphoric acid
CID 135221908
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CID 173401897

Frequently Asked Questions

What is the IUPAC name of diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole?
The IUPAC name of diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole (CID 162039281) is diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole.
What is the SMILES notation for diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole?
The canonical SMILES for diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole is CCOP(=O)(O)OCC.CN1C=CN(C)C1.
What is the InChIKey of diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole?
The InChIKey is YXBCPIQWTSZNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2.C4H11O4P/c1-6-3-4-7(2)5-6;1-3-7-9(5,6)8-4-2/h3-4H,5H2,1-2H3;3-4H2,1-2H3,(H,5,6).
What are the key properties of diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole?
diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole has a molecular weight of 252.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole is sourced from PubChem (CID 162039281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).