2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate

C13H12FN3O4 — CID 34885361

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc(F)c1
InChIInChI=1S/C13H12FN3O4/c1-9-15-8-12(17(19)20)16(9)5-6-21-13(18)10-3-2-4-11(14)7-10/h2-4,7-8H,5-6H2,1H3
InChIKeyISSPMVFGTDUVRU-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.10
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate (PubChem CID 34885361) has the molecular formula C13H12FN3O4 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate
PubChem CID34885361
Molecular FormulaC13H12FN3O4
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc(F)c1
InChIInChI=1S/C13H12FN3O4/c1-9-15-8-12(17(19)20)16(9)5-6-21-13(18)10-3-2-4-11(14)7-10/h2-4,7-8H,5-6H2,1H3
InChIKeyISSPMVFGTDUVRU-UHFFFAOYSA-N
XLogP2.10
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.10
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'}

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Metronidazole Benzoate
CID 83213
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate
CID 56663239
1-{2-[(4-Fluorophenyl)(phenyl)methoxy]ethyl}-2-methyl-5-nitro-1h-imidazole
CID 476886
1-{2-[alpha-(2-Fluorophenyl)phenylmethoxy]ethyl}-2-methyl-5-nitroimidazole
CID 492013
1-[2-[(3-Fluorophenyl)-phenyl-methoxy]ethyl]-2-methyl-5-nitro-imidazole
CID 492016
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 56659767
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 56670098
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 56683579
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-(4-nitrobenzoate)
CID 3114896
(E)-2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethylcinnamate
CID 10614224
Stirimazole
CID 5476886
2,4-Dichloro-benzoic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester
CID 727185

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate (CID 34885361) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc(F)c1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate?
The InChIKey is ISSPMVFGTDUVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4/c1-9-15-8-12(17(19)20)16(9)5-6-21-13(18)10-3-2-4-11(14)7-10/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate has a molecular weight of 293.25 g/mol, XLogP of 2.10, 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 3-fluorobenzoate is sourced from PubChem (CID 34885361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).