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

C9H12FN3O4 — CID 141294628

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)F
InChIInChI=1S/C9H12FN3O4/c1-6(10)9(14)17-4-3-12-7(2)11-5-8(12)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyDWWOMKCCDBDJLW-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.00
Rot. Bonds5

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate (PubChem CID 141294628) has the molecular formula C9H12FN3O4 and a molecular weight of 245.21 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
PubChem CID141294628
Molecular FormulaC9H12FN3O4
Molecular Weight245.21 g/mol
Exact Mass245.08
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)F
InChIInChI=1S/C9H12FN3O4/c1-6(10)9(14)17-4-3-12-7(2)11-5-8(12)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyDWWOMKCCDBDJLW-UHFFFAOYSA-N
XLogP1.00
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.00
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-fluoropropanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate (CID 141294628) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)F.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate?
The InChIKey is DWWOMKCCDBDJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O4/c1-6(10)9(14)17-4-3-12-7(2)11-5-8(12)13(15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate has a molecular weight of 245.21 g/mol, XLogP of 1.00, 5 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-fluoropropanoate is sourced from PubChem (CID 141294628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).