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

C7H9ClN6O3 — CID 130362833

IUPAC1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
SMILESCC(O)(CN=[N+]=[N-])Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C7H9ClN6O3/c1-7(15,3-10-12-9)4-13-2-5(14(16)17)11-6(13)8/h2,15H,3-4H2,1H3
InChIKeyNINGUUJCUUFPFO-UHFFFAOYSA-N
MW260.64 g/mol
LogP1.51
Rot. Bonds5

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

1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol (PubChem CID 130362833) has the molecular formula C7H9ClN6O3 and a molecular weight of 260.64 g/mol. Its IUPAC name is 1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
PubChem CID130362833
Molecular FormulaC7H9ClN6O3
Molecular Weight260.64 g/mol
Exact Mass260.04
IUPAC Name1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
SMILESCC(O)(CN=[N+]=[N-])Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C7H9ClN6O3/c1-7(15,3-10-12-9)4-13-2-5(14(16)17)11-6(13)8/h2,15H,3-4H2,1H3
InChIKeyNINGUUJCUUFPFO-UHFFFAOYSA-N
XLogP1.51
TPSA129.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.64
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol (CID 130362833) is 1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol is CC(O)(CN=[N+]=[N-])Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol?
The InChIKey is NINGUUJCUUFPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN6O3/c1-7(15,3-10-12-9)4-13-2-5(14(16)17)11-6(13)8/h2,15H,3-4H2,1H3.
What are the key properties of 1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol?
1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol has a molecular weight of 260.64 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 130362833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).