3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol

C10H16N4O3 — CID 10037286

IUPAC3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol
SMILESCC(C)(C(O)Cn1ccnc1[N+](=O)[O-])N1CC1
InChIInChI=1S/C10H16N4O3/c1-10(2,13-5-6-13)8(15)7-12-4-3-11-9(12)14(16)17/h3-4,8,15H,5-7H2,1-2H3
InChIKeyAVMORFZLEXYPHX-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.25
Rot. Bonds5

About 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol

3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol (PubChem CID 10037286) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol
PubChem CID10037286
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol
SMILESCC(C)(C(O)Cn1ccnc1[N+](=O)[O-])N1CC1
InChIInChI=1S/C10H16N4O3/c1-10(2,13-5-6-13)8(15)7-12-4-3-11-9(12)14(16)17/h3-4,8,15H,5-7H2,1-2H3
InChIKeyAVMORFZLEXYPHX-UHFFFAOYSA-N
XLogP0.25
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.25
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol?
The IUPAC name of 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol (CID 10037286) is 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol.
What is the SMILES notation for 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol?
The canonical SMILES for 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol is CC(C)(C(O)Cn1ccnc1[N+](=O)[O-])N1CC1.
What is the InChIKey of 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol?
The InChIKey is AVMORFZLEXYPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-10(2,13-5-6-13)8(15)7-12-4-3-11-9(12)14(16)17/h3-4,8,15H,5-7H2,1-2H3.
What are the key properties of 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol?
3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol has a molecular weight of 240.26 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol is sourced from PubChem (CID 10037286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).