sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid

C6H13N3NaO7P — CID 175591725

IUPACsodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
SMILESCc1ncc([N+](=O)[O-])n1CCO.O=P(O)(O)O.[H-].[Na+]
InChIInChI=1S/C6H9N3O3.Na.H3O4P.H/c1-5-7-4-6(9(11)12)8(5)2-3-10;;1-5(2,3)4;/h4,10H,2-3H2,1H3;;(H3,1,2,3,4);/q;+1;;-1
InChIKeyVADQOBLIMOBRNI-UHFFFAOYSA-N
MW293.15 g/mol
LogP-3.72
Rot. Bonds3

About sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid

sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid (PubChem CID 175591725) has the molecular formula C6H13N3NaO7P and a molecular weight of 293.15 g/mol. Its IUPAC name is sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid.

Molecular Properties

Compound Namesodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
PubChem CID175591725
Molecular FormulaC6H13N3NaO7P
Molecular Weight293.15 g/mol
Exact Mass293.04
IUPAC Namesodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
SMILESCc1ncc([N+](=O)[O-])n1CCO.O=P(O)(O)O.[H-].[Na+]
InChIInChI=1S/C6H9N3O3.Na.H3O4P.H/c1-5-7-4-6(9(11)12)8(5)2-3-10;;1-5(2,3)4;/h4,10H,2-3H2,1H3;;(H3,1,2,3,4);/q;+1;;-1
InChIKeyVADQOBLIMOBRNI-UHFFFAOYSA-N
XLogP-3.72
TPSA158.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 5-3.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid
CID 174870539
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate
CID 11022261
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
CID 71752371
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole
CID 162159619

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid?
The IUPAC name of sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid (CID 175591725) is sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid.
What is the SMILES notation for sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid?
The canonical SMILES for sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid is Cc1ncc([N+](=O)[O-])n1CCO.O=P(O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid?
The InChIKey is VADQOBLIMOBRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3.Na.H3O4P.H/c1-5-7-4-6(9(11)12)8(5)2-3-10;;1-5(2,3)4;/h4,10H,2-3H2,1H3;;(H3,1,2,3,4);/q;+1;;-1.
What are the key properties of sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid?
sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid has a molecular weight of 293.15 g/mol, XLogP of -3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid is sourced from PubChem (CID 175591725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).