1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol

C11H19ClN6O3 — CID 141088104

IUPAC1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
SMILESCC(O)(CN1CCN(N)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C11H19ClN6O3/c1-11(19,7-15-2-4-17(13)5-3-15)8-16-6-9(18(20)21)14-10(16)12/h6,19H,2-5,7-8,13H2,1H3
InChIKeyOZTXRIJNHJXPGC-UHFFFAOYSA-N
MW318.77 g/mol
LogP-0.31
Rot. Bonds5

About 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol

1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol (PubChem CID 141088104) has the molecular formula C11H19ClN6O3 and a molecular weight of 318.77 g/mol. Its IUPAC name is 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
PubChem CID141088104
Molecular FormulaC11H19ClN6O3
Molecular Weight318.77 g/mol
Exact Mass318.12
IUPAC Name1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
SMILESCC(O)(CN1CCN(N)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C11H19ClN6O3/c1-11(19,7-15-2-4-17(13)5-3-15)8-16-6-9(18(20)21)14-10(16)12/h6,19H,2-5,7-8,13H2,1H3
InChIKeyOZTXRIJNHJXPGC-UHFFFAOYSA-N
XLogP-0.31
TPSA113.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol
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(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol
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(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol
CID 87852211
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol
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1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 130362833
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate
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(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol
CID 122460259
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane
CID 158709656
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CID 87733926
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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol (CID 141088104) is 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol is CC(O)(CN1CCN(N)CC1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol?
The InChIKey is OZTXRIJNHJXPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN6O3/c1-11(19,7-15-2-4-17(13)5-3-15)8-16-6-9(18(20)21)14-10(16)12/h6,19H,2-5,7-8,13H2,1H3.
What are the key properties of 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol?
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol has a molecular weight of 318.77 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 141088104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).