2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate

C13H12N4O6 — CID 3114896

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O6/c1-9-14-8-12(17(21)22)15(9)6-7-23-13(18)10-2-4-11(5-3-10)16(19)20/h2-5,8H,6-7H2,1H3
InChIKeySUOFRVXYTWIPIL-UHFFFAOYSA-N
MW320.26 g/mol
LogP1.86
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate (PubChem CID 3114896) has the molecular formula C13H12N4O6 and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate
PubChem CID3114896
Molecular FormulaC13H12N4O6
Molecular Weight320.26 g/mol
Exact Mass320.08
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O6/c1-9-14-8-12(17(21)22)15(9)6-7-23-13(18)10-2-4-11(5-3-10)16(19)20/h2-5,8H,6-7H2,1H3
InChIKeySUOFRVXYTWIPIL-UHFFFAOYSA-N
XLogP1.86
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Metronidazole Benzoate
CID 83213
Methyl 4-(1H-imidazol-1-yl)benzoate
CID 2766374
methyl 4-{[(2-methyl-5-nitro-1H-imidazol-1-yl)acetyl]amino}benzoate
CID 712692
4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester
CID 4594066
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]benzoate
CID 127039935
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate
CID 34885361
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 3-methyl-4-nitrobenzoate
CID 52467213
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-methylbenzoate
CID 133716025
Benzoic acid, 4-[4-(4-nitrophenyl)-1H-imidazol-1-yl]-, ethyl ester
CID 355941
2-Methyl-5-nitro-1-[2-[(4-nitrophenyl)-phenyl-methoxy]ethyl]imidazole
CID 492020
(E)-2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 3-(3-nitrophenyl)acrylate
CID 49799786
[(2R)-1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-yl] 4-[(2-hydroxy-5-oxocyclopenta-1,3-dien-1-yl)methylideneamino]benzoate
CID 136045798

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate (CID 3114896) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate?
The InChIKey is SUOFRVXYTWIPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O6/c1-9-14-8-12(17(21)22)15(9)6-7-23-13(18)10-2-4-11(5-3-10)16(19)20/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate has a molecular weight of 320.26 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-nitrobenzoate is sourced from PubChem (CID 3114896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).