1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone

C9H12N4O4 — CID 820115

IUPAC1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C9H12N4O4/c14-9(12-1-3-17-4-2-12)6-11-5-8(10-7-11)13(15)16/h5,7H,1-4,6H2
InChIKeyPRWAGRCGSYYBJE-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.35
Rot. Bonds3

About 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone

1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone (PubChem CID 820115) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone
PubChem CID820115
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C9H12N4O4/c14-9(12-1-3-17-4-2-12)6-11-5-8(10-7-11)13(15)16/h5,7H,1-4,6H2
InChIKeyPRWAGRCGSYYBJE-UHFFFAOYSA-N
XLogP-0.35
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one
CID 60726597
1-morpholin-4-yl-2-(4-morpholin-4-ylsulfonylimidazol-1-yl)ethanone
CID 20949851
2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 47300970
1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
CID 43416887
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
CID 43416872
N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
CID 3103705
ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
CID 67769246
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 24669560
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
CID 31704073
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 51391159
(2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid
CID 125426129

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone (CID 820115) is 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone?
The InChIKey is PRWAGRCGSYYBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c14-9(12-1-3-17-4-2-12)6-11-5-8(10-7-11)13(15)16/h5,7H,1-4,6H2.
What are the key properties of 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone?
1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone has a molecular weight of 240.22 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 820115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).