2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate

C15H15FN4O5 — CID 47585429

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
SMILESCC(=O)Nc1cc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)ccc1F
InChIInChI=1S/C15H15FN4O5/c1-9-17-8-14(20(23)24)19(9)5-6-25-15(22)11-3-4-12(16)13(7-11)18-10(2)21/h3-4,7-8H,5-6H2,1-2H3,(H,18,21)
InChIKeyJPFHZPSHOBIFAI-UHFFFAOYSA-N
MW350.31 g/mol
LogP2.05
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate (PubChem CID 47585429) has the molecular formula C15H15FN4O5 and a molecular weight of 350.31 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
PubChem CID47585429
Molecular FormulaC15H15FN4O5
Molecular Weight350.31 g/mol
Exact Mass350.10
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
SMILESCC(=O)Nc1cc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)ccc1F
InChIInChI=1S/C15H15FN4O5/c1-9-17-8-14(20(23)24)19(9)5-6-25-15(22)11-3-4-12(16)13(7-11)18-10(2)21/h3-4,7-8H,5-6H2,1-2H3,(H,18,21)
InChIKeyJPFHZPSHOBIFAI-UHFFFAOYSA-N
XLogP2.05
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 52.05
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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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 47065433
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate
CID 166207059
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55377214
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate
CID 60541790
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate (CID 47585429) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate is CC(=O)Nc1cc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)ccc1F.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate?
The InChIKey is JPFHZPSHOBIFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O5/c1-9-17-8-14(20(23)24)19(9)5-6-25-15(22)11-3-4-12(16)13(7-11)18-10(2)21/h3-4,7-8H,5-6H2,1-2H3,(H,18,21).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate has a molecular weight of 350.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate is sourced from PubChem (CID 47585429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).