methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate

C10H11ClN2O6 — CID 171895962

IUPACmethyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H11ClN2O6/c1-19-8(15)3-7(14)9(16)6-2-5(13(17)18)4-12-10(6)11/h2,4,7,9,14,16H,3H2,1H3
InChIKeyMUHMPPSETUHWGF-UHFFFAOYSA-N
MW290.66 g/mol
LogP0.60
Rot. Bonds5

About methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate

methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate (PubChem CID 171895962) has the molecular formula C10H11ClN2O6 and a molecular weight of 290.66 g/mol. Its IUPAC name is methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
PubChem CID171895962
Molecular FormulaC10H11ClN2O6
Molecular Weight290.66 g/mol
Exact Mass290.03
IUPAC Namemethyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H11ClN2O6/c1-19-8(15)3-7(14)9(16)6-2-5(13(17)18)4-12-10(6)11/h2,4,7,9,14,16H,3H2,1H3
InChIKeyMUHMPPSETUHWGF-UHFFFAOYSA-N
XLogP0.60
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.66
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895342
S-[3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822306
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170826393
methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
CID 171895577
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
N-[2,3-dihydroxy-3-(2-methoxy-5-nitro-3-pyridinyl)propyl]acetamide
CID 170830706
methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate
CID 118878120
methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
CID 171895403
methyl 2-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]acetate
CID 114046355

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate (CID 171895962) is methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate?
The InChIKey is MUHMPPSETUHWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O6/c1-19-8(15)3-7(14)9(16)6-2-5(13(17)18)4-12-10(6)11/h2,4,7,9,14,16H,3H2,1H3.
What are the key properties of methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate?
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate has a molecular weight of 290.66 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).