ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate

C9H13N3O6 — CID 171897193

IUPACethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O6/c1-2-18-6(14)3-5(13)8(15)7-9(12(16)17)11-4-10-7/h4-5,8,13,15H,2-3H2,1H3,(H,10,11)
InChIKeyJILLOCLKDGNDNK-UHFFFAOYSA-N
MW259.22 g/mol
LogP-0.33
Rot. Bonds6

About ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate

ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate (PubChem CID 171897193) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate
PubChem CID171897193
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Nameethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O6/c1-2-18-6(14)3-5(13)8(15)7-9(12(16)17)11-4-10-7/h4-5,8,13,15H,2-3H2,1H3,(H,10,11)
InChIKeyJILLOCLKDGNDNK-UHFFFAOYSA-N
XLogP-0.33
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
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

3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol
CID 171857766
ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
CID 171898287
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate
CID 171886444
ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
CID 135408973
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171898019
ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171897131
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
CID 171896844
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid
CID 171897810
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate (CID 171897193) is ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate is CCOC(=O)CC(O)C(O)c1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate?
The InChIKey is JILLOCLKDGNDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6/c1-2-18-6(14)3-5(13)8(15)7-9(12(16)17)11-4-10-7/h4-5,8,13,15H,2-3H2,1H3,(H,10,11).
What are the key properties of ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate?
ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate has a molecular weight of 259.22 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate is sourced from PubChem (CID 171897193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).