2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone

C15H16N4O4 — CID 25270290

IUPAC2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone
SMILESO=C(Cn1cnc(N2CCOCC2)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H16N4O4/c20-13(12-4-2-1-3-5-12)10-18-11-16-14(15(18)19(21)22)17-6-8-23-9-7-17/h1-5,11H,6-10H2
InChIKeyRBWQNQWDWMKJRM-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.51
Rot. Bonds5

About 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone

2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone (PubChem CID 25270290) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone
PubChem CID25270290
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone
SMILESO=C(Cn1cnc(N2CCOCC2)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H16N4O4/c20-13(12-4-2-1-3-5-12)10-18-11-16-14(15(18)19(21)22)17-6-8-23-9-7-17/h1-5,11H,6-10H2
InChIKeyRBWQNQWDWMKJRM-UHFFFAOYSA-N
XLogP1.51
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone (CID 25270290) is 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone is O=C(Cn1cnc(N2CCOCC2)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone?
The InChIKey is RBWQNQWDWMKJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c20-13(12-4-2-1-3-5-12)10-18-11-16-14(15(18)19(21)22)17-6-8-23-9-7-17/h1-5,11H,6-10H2.
What are the key properties of 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone?
2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone has a molecular weight of 316.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone is sourced from PubChem (CID 25270290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).