1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol

C11H17FN4O3 — CID 24822094

IUPAC1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)CN1CCCC(F)C1
InChIInChI=1S/C11H17FN4O3/c12-9-2-1-4-14(6-9)7-10(17)8-15-5-3-13-11(15)16(18)19/h3,5,9-10,17H,1-2,4,6-8H2
InChIKeyGWRPODPLXMOMNY-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.59
Rot. Bonds5

About 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol

1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol (PubChem CID 24822094) has the molecular formula C11H17FN4O3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
PubChem CID24822094
Molecular FormulaC11H17FN4O3
Molecular Weight272.28 g/mol
Exact Mass272.13
IUPAC Name1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)CN1CCCC(F)C1
InChIInChI=1S/C11H17FN4O3/c12-9-2-1-4-14(6-9)7-10(17)8-15-5-3-13-11(15)16(18)19/h3,5,9-10,17H,1-2,4,6-8H2
InChIKeyGWRPODPLXMOMNY-UHFFFAOYSA-N
XLogP0.59
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
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

Pimonidazole
CID 50981
Fluoromisonidazole
CID 92242
alpha-(1-Aziridinylmethyl)-2-nitro-1H-imidazole-1-ethanol
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(18F)Fluoromisonidazole
CID 450173
Pimonidazole Hydrochloride
CID 104997
Rsu 1172
CID 128712
3-(Aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol
CID 10037286
(2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol
CID 11775865
Pimonidazole, (R)-
CID 3246687
1H-Imidazole-1-ethanol, alpha-((2,3-dimethyl-1-aziridinyl)methyl)-2-nitro-
CID 119555
Rsu 1137
CID 127336
alpha-[(2-Nitro-1H-imidazole-1-yl)methyl]-7-azabicyclo[4.1.0]heptane-7-ethanol
CID 14373345

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol (CID 24822094) is 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol is O=[N+]([O-])c1nccn1CC(O)CN1CCCC(F)C1.
What is the InChIKey of 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is GWRPODPLXMOMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O3/c12-9-2-1-4-14(6-9)7-10(17)8-15-5-3-13-11(15)16(18)19/h3,5,9-10,17H,1-2,4,6-8H2.
What are the key properties of 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 272.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 24822094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).