2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid

C14H21N4O8P — CID 174870539

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid
SMILESCC(=O)Nc1ccccc1.Cc1ncc([N+](=O)[O-])n1CCO.O=P(O)(O)O
InChIInChI=1S/C8H9NO.C6H9N3O3.H3O4P/c1-7(10)9-8-5-3-2-4-6-8;1-5-7-4-6(9(11)12)8(5)2-3-10;1-5(2,3)4/h2-6H,1H3,(H,9,10);4,10H,2-3H2,1H3;(H3,1,2,3,4)
InChIKeyVKDXENVFXWFFED-UHFFFAOYSA-N
MW404.32 g/mol
LogP0.81
Rot. Bonds4

About 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid

2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid (PubChem CID 174870539) has the molecular formula C14H21N4O8P and a molecular weight of 404.32 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid
PubChem CID174870539
Molecular FormulaC14H21N4O8P
Molecular Weight404.32 g/mol
Exact Mass404.11
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid
SMILESCC(=O)Nc1ccccc1.Cc1ncc([N+](=O)[O-])n1CCO.O=P(O)(O)O
InChIInChI=1S/C8H9NO.C6H9N3O3.H3O4P/c1-7(10)9-8-5-3-2-4-6-8;1-5-7-4-6(9(11)12)8(5)2-3-10;1-5(2,3)4/h2-6H,1H3,(H,9,10);4,10H,2-3H2,1H3;(H3,1,2,3,4)
InChIKeyVKDXENVFXWFFED-UHFFFAOYSA-N
XLogP0.81
TPSA188.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 50.81
H-Bond Donors ≤ 55
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'}

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 538001
ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate
CID 11022261
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate
CID 44606732
N-(4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 2966638
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-3-phenylprop-2-enoate
CID 10614224
sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 173443702
N-(3-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 134052238
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid
CID 61007403

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid (CID 174870539) is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid is CC(=O)Nc1ccccc1.Cc1ncc([N+](=O)[O-])n1CCO.O=P(O)(O)O.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid?
The InChIKey is VKDXENVFXWFFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C6H9N3O3.H3O4P/c1-7(10)9-8-5-3-2-4-6-8;1-5-7-4-6(9(11)12)8(5)2-3-10;1-5(2,3)4/h2-6H,1H3,(H,9,10);4,10H,2-3H2,1H3;(H3,1,2,3,4).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid?
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid has a molecular weight of 404.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid is sourced from PubChem (CID 174870539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).