ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate

C8H14N3O6P — CID 11022261

IUPACethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H14N3O6P/c1-3-16-18(14,15)17-5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeySBPYPFDYRAALQW-UHFFFAOYSA-N
MW279.19 g/mol
LogP1.25
Rot. Bonds7

About ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate

ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate (PubChem CID 11022261) has the molecular formula C8H14N3O6P and a molecular weight of 279.19 g/mol. Its IUPAC name is ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate
PubChem CID11022261
Molecular FormulaC8H14N3O6P
Molecular Weight279.19 g/mol
Exact Mass279.06
IUPAC Nameethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H14N3O6P/c1-3-16-18(14,15)17-5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeySBPYPFDYRAALQW-UHFFFAOYSA-N
XLogP1.25
TPSA116.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate?
The IUPAC name of ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate (CID 11022261) is ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate.
What is the SMILES notation for ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate?
The canonical SMILES for ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate is CCOP(=O)(O)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate?
The InChIKey is SBPYPFDYRAALQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3O6P/c1-3-16-18(14,15)17-5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate?
ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate has a molecular weight of 279.19 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate is sourced from PubChem (CID 11022261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).