methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate

C9H13N3O5 — CID 15163437

IUPACmethyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
SMILESCOC(=O)C(C(C)O)n1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C9H13N3O5/c1-5(13)8(9(14)17-3)11-4-7(12(15)16)10-6(11)2/h4-5,8,13H,1-3H3
InChIKeyFCRZICBXTACNQT-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.19
Rot. Bonds4

About methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate

methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate (PubChem CID 15163437) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
PubChem CID15163437
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Namemethyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
SMILESCOC(=O)C(C(C)O)n1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C9H13N3O5/c1-5(13)8(9(14)17-3)11-4-7(12(15)16)10-6(11)2/h4-5,8,13H,1-3H3
InChIKeyFCRZICBXTACNQT-UHFFFAOYSA-N
XLogP0.19
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate?
The IUPAC name of methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate (CID 15163437) is methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate?
The canonical SMILES for methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate is COC(=O)C(C(C)O)n1cc([N+](=O)[O-])nc1C.
What is the InChIKey of methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate?
The InChIKey is FCRZICBXTACNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-5(13)8(9(14)17-3)11-4-7(12(15)16)10-6(11)2/h4-5,8,13H,1-3H3.
What are the key properties of methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate?
methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate has a molecular weight of 243.22 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate is sourced from PubChem (CID 15163437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).