methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate

C11H16N4O5 — CID 15691710

IUPACmethyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-20-10(17)9-2-4-13(9)6-8(16)7-14-5-3-12-11(14)15(18)19/h3,5,8-9,16H,2,4,6-7H2,1H3
InChIKeyPQSGIDJQMIZHCT-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.60
Rot. Bonds6

About methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate

methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate (PubChem CID 15691710) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate
PubChem CID15691710
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Namemethyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-20-10(17)9-2-4-13(9)6-8(16)7-14-5-3-12-11(14)15(18)19/h3,5,8-9,16H,2,4,6-7H2,1H3
InChIKeyPQSGIDJQMIZHCT-UHFFFAOYSA-N
XLogP-0.60
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate (CID 15691710) is methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate is COC(=O)C1CCN1CC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate?
The InChIKey is PQSGIDJQMIZHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-20-10(17)9-2-4-13(9)6-8(16)7-14-5-3-12-11(14)15(18)19/h3,5,8-9,16H,2,4,6-7H2,1H3.
What are the key properties of methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate?
methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate has a molecular weight of 284.27 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate is sourced from PubChem (CID 15691710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).