[(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate

C9H13N3O4 — CID 139086614

IUPAC[(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@H](C)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C9H13N3O4/c1-6(16-8(3)13)5-11-7(2)10-4-9(11)12(14)15/h4,6H,5H2,1-3H3/t6-/m1/s1
InChIKeyOLYYLDXLNQMUJM-ZCFIWIBFSA-N
MW227.22 g/mol
LogP1.05
Rot. Bonds4

About [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate

[(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate (PubChem CID 139086614) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate
PubChem CID139086614
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name[(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@H](C)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C9H13N3O4/c1-6(16-8(3)13)5-11-7(2)10-4-9(11)12(14)15/h4,6H,5H2,1-3H3/t6-/m1/s1
InChIKeyOLYYLDXLNQMUJM-ZCFIWIBFSA-N
XLogP1.05
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate?
The IUPAC name of [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate (CID 139086614) is [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate is CC(=O)O[C@H](C)Cn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate?
The InChIKey is OLYYLDXLNQMUJM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6(16-8(3)13)5-11-7(2)10-4-9(11)12(14)15/h4,6H,5H2,1-3H3/t6-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate?
[(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate has a molecular weight of 227.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] acetate is sourced from PubChem (CID 139086614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).