ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate

C10H15N3O4 — CID 23274579

IUPACethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C10H15N3O4/c1-3-17-10(14)5-4-6-12-7-9(13(15)16)11-8(12)2/h7H,3-6H2,1-2H3
InChIKeyXWYKXAOLMOWEHN-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.44
Rot. Bonds6

About ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate

ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate (PubChem CID 23274579) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
PubChem CID23274579
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Nameethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C10H15N3O4/c1-3-17-10(14)5-4-6-12-7-9(13(15)16)11-8(12)2/h7H,3-6H2,1-2H3
InChIKeyXWYKXAOLMOWEHN-UHFFFAOYSA-N
XLogP1.44
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.44
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

ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
1-butyl-2-methyl-4-nitroimidazole
CID 2801466
4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 154872835
[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 154870164
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate
CID 163333250
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119631629
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119644990
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 15163434
methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate
CID 154866189
(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate (CID 23274579) is ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate is CCOC(=O)CCCn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate?
The InChIKey is XWYKXAOLMOWEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-17-10(14)5-4-6-12-7-9(13(15)16)11-8(12)2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate?
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate has a molecular weight of 241.25 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate is sourced from PubChem (CID 23274579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).