methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate

C8H11N3O6 — CID 171895403

IUPACmethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H11N3O6/c1-17-6(13)2-4(12)7(14)8-9-3-5(10-8)11(15)16/h3-4,7,12,14H,2H2,1H3,(H,9,10)
InChIKeyPJRALQRXPRBTIZ-UHFFFAOYSA-N
MW245.19 g/mol
LogP-0.72
Rot. Bonds5

About methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate

methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate (PubChem CID 171895403) has the molecular formula C8H11N3O6 and a molecular weight of 245.19 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
PubChem CID171895403
Molecular FormulaC8H11N3O6
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Namemethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H11N3O6/c1-17-6(13)2-4(12)7(14)8-9-3-5(10-8)11(15)16/h3-4,7,12,14H,2H2,1H3,(H,9,10)
InChIKeyPJRALQRXPRBTIZ-UHFFFAOYSA-N
XLogP-0.72
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-0.72
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

tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate
CID 171884653
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
CID 171895577
4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol
CID 171879277
methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
CID 171894981
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol
CID 88831117
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate
CID 171897193
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate (CID 171895403) is methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate is COC(=O)CC(O)C(O)c1ncc([N+](=O)[O-])[nH]1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate?
The InChIKey is PJRALQRXPRBTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6/c1-17-6(13)2-4(12)7(14)8-9-3-5(10-8)11(15)16/h3-4,7,12,14H,2H2,1H3,(H,9,10).
What are the key properties of methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate?
methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate has a molecular weight of 245.19 g/mol, XLogP of -0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate is sourced from PubChem (CID 171895403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).