2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate

C17H21N3O4 — CID 60592110

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21N3O4/c1-12-18-11-15(20(22)23)19(12)9-10-24-16(21)13-5-7-14(8-6-13)17(2,3)4/h5-8,11H,9-10H2,1-4H3
InChIKeyQSYOTMTVYGEAOQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.25
Rot. Bonds5

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate (PubChem CID 60592110) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
PubChem CID60592110
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21N3O4/c1-12-18-11-15(20(22)23)19(12)9-10-24-16(21)13-5-7-14(8-6-13)17(2,3)4/h5-8,11H,9-10H2,1-4H3
InChIKeyQSYOTMTVYGEAOQ-UHFFFAOYSA-N
XLogP3.25
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.25
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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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
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
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
CID 47585429
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55377214
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate (CID 60592110) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate?
The InChIKey is QSYOTMTVYGEAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12-18-11-15(20(22)23)19(12)9-10-24-16(21)13-5-7-14(8-6-13)17(2,3)4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate has a molecular weight of 331.37 g/mol, XLogP of 3.25, 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 4-tert-butylbenzoate is sourced from PubChem (CID 60592110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).