4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid

C9H17N4O7P — CID 67450147

IUPAC4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid
SMILESO=P(O)(O)O.O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIInChI=1S/C9H14N4O3.H3O4P/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11;1-5(2,3)4/h7-8H,1-6H2;(H3,1,2,3,4)
InChIKeyBJNSJVGOFDBYBJ-UHFFFAOYSA-N
MW324.23 g/mol
LogP-0.81
Rot. Bonds4

About 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid

4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid (PubChem CID 67450147) has the molecular formula C9H17N4O7P and a molecular weight of 324.23 g/mol. Its IUPAC name is 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid.

Molecular Properties

Compound Name4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid
PubChem CID67450147
Molecular FormulaC9H17N4O7P
Molecular Weight324.23 g/mol
Exact Mass324.08
IUPAC Name4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid
SMILESO=P(O)(O)O.O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIInChI=1S/C9H14N4O3.H3O4P/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11;1-5(2,3)4/h7-8H,1-6H2;(H3,1,2,3,4)
InChIKeyBJNSJVGOFDBYBJ-UHFFFAOYSA-N
XLogP-0.81
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
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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Related Compounds

but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
CID 67451086
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
CID 67359791
1-methyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19478535
1,3-dimethyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19480855
4-(2-nitroethyl)morpholine
CID 66731033
4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine
CID 61175863
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
N-(2-morpholin-4-ylethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516114
4-[2-(1-methyl-3-nitropyrazol-4-yl)ethyl]morpholine
CID 23852668
[3-(3-morpholin-4-ylpropyl)imidazol-4-yl]methanamine
CID 66147556
2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 110316989
1,5-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19266451

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid?
The IUPAC name of 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid (CID 67450147) is 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid.
What is the SMILES notation for 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid?
The canonical SMILES for 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid is O=P(O)(O)O.O=[N+]([O-])c1cncn1CCN1CCOCC1.
What is the InChIKey of 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid?
The InChIKey is BJNSJVGOFDBYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3.H3O4P/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11;1-5(2,3)4/h7-8H,1-6H2;(H3,1,2,3,4).
What are the key properties of 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid?
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid has a molecular weight of 324.23 g/mol, XLogP of -0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid is sourced from PubChem (CID 67450147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).