methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate

C10H12N2O6 — CID 171895577

IUPACmethyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1cccnc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O6/c1-18-8(14)5-7(13)9(15)6-3-2-4-11-10(6)12(16)17/h2-4,7,9,13,15H,5H2,1H3
InChIKeyVIFGXLUTDINIJR-UHFFFAOYSA-N
MW256.21 g/mol
LogP-0.05
Rot. Bonds5

About methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate

methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate (PubChem CID 171895577) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
PubChem CID171895577
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Namemethyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1cccnc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O6/c1-18-8(14)5-7(13)9(15)6-3-2-4-11-10(6)12(16)17/h2-4,7,9,13,15H,5H2,1H3
InChIKeyVIFGXLUTDINIJR-UHFFFAOYSA-N
XLogP-0.05
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
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

methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
3-chloro-1-(2-nitro-3-pyridinyl)propane-1,2-diol
CID 171862021
1-(2-nitro-3-pyridinyl)butane-1,2,4-triol
CID 171872287
methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
CID 171895095
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
CID 171895403
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171897786
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
CID 126825968

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate (CID 171895577) is methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate is COC(=O)CC(O)C(O)c1cccnc1[N+](=O)[O-].
What is the InChIKey of methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate?
The InChIKey is VIFGXLUTDINIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-18-8(14)5-7(13)9(15)6-3-2-4-11-10(6)12(16)17/h2-4,7,9,13,15H,5H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate?
methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate has a molecular weight of 256.21 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate is sourced from PubChem (CID 171895577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).