methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate

C16H14N4O5 — CID 86786981

IUPACmethyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Cn3c([N+](=O)[O-])cnc3C)co2)cc1
InChIInChI=1S/C16H14N4O5/c1-10-17-7-14(20(22)23)19(10)8-13-9-25-15(18-13)11-3-5-12(6-4-11)16(21)24-2/h3-7,9H,8H2,1-2H3
InChIKeyBUDZHVGAQMRCBK-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.59
Rot. Bonds5

About methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate

methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate (PubChem CID 86786981) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate
PubChem CID86786981
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Namemethyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Cn3c([N+](=O)[O-])cnc3C)co2)cc1
InChIInChI=1S/C16H14N4O5/c1-10-17-7-14(20(22)23)19(10)8-13-9-25-15(18-13)11-3-5-12(6-4-11)16(21)24-2/h3-7,9H,8H2,1-2H3
InChIKeyBUDZHVGAQMRCBK-UHFFFAOYSA-N
XLogP2.59
TPSA113.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.59
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

methyl 4-(1-methyl-5-nitroimidazol-2-yl)benzoate
CID 23275075
N-(4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 2966638
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate
CID 40614938
methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate
CID 71873560
(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
CID 18126093
methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
CID 58119372
methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
CID 156579839
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate (CID 86786981) is methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(Cn3c([N+](=O)[O-])cnc3C)co2)cc1.
What is the InChIKey of methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate?
The InChIKey is BUDZHVGAQMRCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-10-17-7-14(20(22)23)19(10)8-13-9-25-15(18-13)11-3-5-12(6-4-11)16(21)24-2/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate?
methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate has a molecular weight of 342.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 86786981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).