1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one

C12H18N4O5 — CID 102934750

IUPAC1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2cnc([N+](=O)[O-])c2)CC(CO)O1
InChIInChI=1S/C12H18N4O5/c1-9-4-15(5-10(7-17)21-9)12(18)2-3-14-6-11(13-8-14)16(19)20/h6,8-10,17H,2-5,7H2,1H3
InChIKeyPKIRRNOXDCVBCY-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.21
Rot. Bonds5

About 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one

1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one (PubChem CID 102934750) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
PubChem CID102934750
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2cnc([N+](=O)[O-])c2)CC(CO)O1
InChIInChI=1S/C12H18N4O5/c1-9-4-15(5-10(7-17)21-9)12(18)2-3-14-6-11(13-8-14)16(19)20/h6,8-10,17H,2-5,7H2,1H3
InChIKeyPKIRRNOXDCVBCY-UHFFFAOYSA-N
XLogP-0.21
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
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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Related Compounds

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
CID 31704073
1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
CID 43416887
1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63031629
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 102934181
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 102934348
3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione
CID 66061360
5-hydroxy-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]pentan-1-one
CID 102938984
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-methylsulfanylethanone
CID 102934667
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]hexan-1-one
CID 102934611
4-hydroxy-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]pentan-1-one
CID 102938983
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one (CID 102934750) is 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one is CC1CN(C(=O)CCn2cnc([N+](=O)[O-])c2)CC(CO)O1.
What is the InChIKey of 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is PKIRRNOXDCVBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-9-4-15(5-10(7-17)21-9)12(18)2-3-14-6-11(13-8-14)16(19)20/h6,8-10,17H,2-5,7H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 298.30 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 102934750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).