1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one

C12H18N4O4 — CID 31704073

IUPAC1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCn2cnc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C12H18N4O4/c1-9-5-15(6-10(2)20-9)12(17)3-4-14-7-11(13-8-14)16(18)19/h7-10H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyXBULSHFFBGLLFR-NXEZZACHSA-N
MW282.30 g/mol
LogP0.82
Rot. Bonds4

About 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one (PubChem CID 31704073) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
PubChem CID31704073
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCn2cnc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C12H18N4O4/c1-9-5-15(6-10(2)20-9)12(17)3-4-14-7-11(13-8-14)16(18)19/h7-10H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyXBULSHFFBGLLFR-NXEZZACHSA-N
XLogP0.82
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one (CID 31704073) is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one is C[C@@H]1CN(C(=O)CCn2cnc([N+](=O)[O-])c2)C[C@@H](C)O1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is XBULSHFFBGLLFR-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-9-5-15(6-10(2)20-9)12(17)3-4-14-7-11(13-8-14)16(18)19/h7-10H,3-6H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 282.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 31704073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).