4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol

C17H32BrN3O4Si — CID 66968727

IUPAC4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol
SMILESCC(C)[Si](OC(CC(C)(C)O)n1cc([N+](=O)[O-])nc1Br)(C(C)C)C(C)C
InChIInChI=1S/C17H32BrN3O4Si/c1-11(2)26(12(3)4,13(5)6)25-15(9-17(7,8)22)20-10-14(21(23)24)19-16(20)18/h10-13,15,22H,9H2,1-8H3
InChIKeyLYQUKHILHPXBMB-UHFFFAOYSA-N
MW450.45 g/mol
LogP5.41
Rot. Bonds9

About 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol

4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol (PubChem CID 66968727) has the molecular formula C17H32BrN3O4Si and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol.

Molecular Properties

Compound Name4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol
PubChem CID66968727
Molecular FormulaC17H32BrN3O4Si
Molecular Weight450.45 g/mol
Exact Mass449.13
IUPAC Name4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol
SMILESCC(C)[Si](OC(CC(C)(C)O)n1cc([N+](=O)[O-])nc1Br)(C(C)C)C(C)C
InChIInChI=1S/C17H32BrN3O4Si/c1-11(2)26(12(3)4,13(5)6)25-15(9-17(7,8)22)20-10-14(21(23)24)19-16(20)18/h10-13,15,22H,9H2,1-8H3
InChIKeyLYQUKHILHPXBMB-UHFFFAOYSA-N
XLogP5.41
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol?
The IUPAC name of 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol (CID 66968727) is 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol.
What is the SMILES notation for 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol?
The canonical SMILES for 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol is CC(C)[Si](OC(CC(C)(C)O)n1cc([N+](=O)[O-])nc1Br)(C(C)C)C(C)C.
What is the InChIKey of 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol?
The InChIKey is LYQUKHILHPXBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BrN3O4Si/c1-11(2)26(12(3)4,13(5)6)25-15(9-17(7,8)22)20-10-14(21(23)24)19-16(20)18/h10-13,15,22H,9H2,1-8H3.
What are the key properties of 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol?
4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol has a molecular weight of 450.45 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol is sourced from PubChem (CID 66968727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).