methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate

C8H11N3O4 — CID 43538188

IUPACmethyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O4/c1-6(8(12)15-2)3-10-4-7(9-5-10)11(13)14/h4-6H,3H2,1-2H3
InChIKeyHJHRNGSCMXQSIL-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.60
Rot. Bonds4

About methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate

methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate (PubChem CID 43538188) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
PubChem CID43538188
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Namemethyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O4/c1-6(8(12)15-2)3-10-4-7(9-5-10)11(13)14/h4-6H,3H2,1-2H3
InChIKeyHJHRNGSCMXQSIL-UHFFFAOYSA-N
XLogP0.60
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.60
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 methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate?
The IUPAC name of methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate (CID 43538188) is methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate is COC(=O)C(C)Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate?
The InChIKey is HJHRNGSCMXQSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-6(8(12)15-2)3-10-4-7(9-5-10)11(13)14/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate?
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate has a molecular weight of 213.19 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate is sourced from PubChem (CID 43538188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).