1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole

C12H19N3O5 — CID 143878296

IUPAC1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole
SMILESCOCC(Cn1ccnc1[N+](=O)[O-])OC1CCCCO1
InChIInChI=1S/C12H19N3O5/c1-18-9-10(20-11-4-2-3-7-19-11)8-14-6-5-13-12(14)15(16)17/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyYZNWWRHCHAHNSP-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.35
Rot. Bonds7

About 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole

1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole (PubChem CID 143878296) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole.

Molecular Properties

Compound Name1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole
PubChem CID143878296
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole
SMILESCOCC(Cn1ccnc1[N+](=O)[O-])OC1CCCCO1
InChIInChI=1S/C12H19N3O5/c1-18-9-10(20-11-4-2-3-7-19-11)8-14-6-5-13-12(14)15(16)17/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyYZNWWRHCHAHNSP-UHFFFAOYSA-N
XLogP1.35
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.35
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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Related Compounds

[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate
CID 93115286
2-nitro-1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole
CID 129411763
2-nitro-1-[2-(oxan-2-yloxy)ethyl]imidazole
CID 90063267
methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium
CID 87308462
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
1-ethyl-2-nitroimidazole
CID 19802537
5-iodo-3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
CID 166757161
1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14373354
1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 24822094
2-[1-(oxan-2-yloxy)ethyl]-1H-imidazole
CID 166757522
(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 54146711
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate
CID 162352872

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole?
The IUPAC name of 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole (CID 143878296) is 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole.
What is the SMILES notation for 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole?
The canonical SMILES for 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole is COCC(Cn1ccnc1[N+](=O)[O-])OC1CCCCO1.
What is the InChIKey of 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole?
The InChIKey is YZNWWRHCHAHNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-18-9-10(20-11-4-2-3-7-19-11)8-14-6-5-13-12(14)15(16)17/h5-6,10-11H,2-4,7-9H2,1H3.
What are the key properties of 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole?
1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole has a molecular weight of 285.30 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-(oxan-2-yloxy)propyl]-2-nitroimidazole is sourced from PubChem (CID 143878296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).