2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate

C11H17N3O4 — CID 60541994

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H17N3O4/c1-4-8(2)11(15)18-6-5-13-9(3)12-7-10(13)14(16)17/h7-8H,4-6H2,1-3H3
InChIKeyBBRRJKTUECPXBF-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.69
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate (PubChem CID 60541994) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
PubChem CID60541994
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H17N3O4/c1-4-8(2)11(15)18-6-5-13-9(3)12-7-10(13)14(16)17/h7-8H,4-6H2,1-3H3
InChIKeyBBRRJKTUECPXBF-UHFFFAOYSA-N
XLogP1.69
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.69
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 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate (CID 60541994) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate?
The InChIKey is BBRRJKTUECPXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-4-8(2)11(15)18-6-5-13-9(3)12-7-10(13)14(16)17/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate has a molecular weight of 255.27 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate is sourced from PubChem (CID 60541994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).