methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate

C8H8N2O5 — CID 133097053

IUPACmethyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccnc([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O5/c1-15-6(11)4-5-2-3-9-8(7(5)12)10(13)14/h2-3,12H,4H2,1H3
InChIKeyVHVWJQNCWWXYIC-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.41
Rot. Bonds3

About methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate

methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate (PubChem CID 133097053) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate
PubChem CID133097053
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Namemethyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccnc([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O5/c1-15-6(11)4-5-2-3-9-8(7(5)12)10(13)14/h2-3,12H,4H2,1H3
InChIKeyVHVWJQNCWWXYIC-UHFFFAOYSA-N
XLogP0.41
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
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

methyl 2-(2-bromo-3-hydroxy-4-pyridinyl)acetate
CID 54401344
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetate
CID 133098665
methyl 2-(2-amino-3-methyl-4-pyridinyl)acetate
CID 130867118
methyl 2-(3-bromo-2-chloro-4-pyridinyl)acetate
CID 130923502
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-(3-amino-2-methyl-4-pyridinyl)acetate
CID 130681269
5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate
CID 157403267
methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
CID 171895577
methyl 2-[5-amino-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134673946
methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134675395

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate?
The IUPAC name of methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate (CID 133097053) is methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate?
The canonical SMILES for methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate is COC(=O)Cc1ccnc([N+](=O)[O-])c1O.
What is the InChIKey of methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate?
The InChIKey is VHVWJQNCWWXYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c1-15-6(11)4-5-2-3-9-8(7(5)12)10(13)14/h2-3,12H,4H2,1H3.
What are the key properties of methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate?
methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate has a molecular weight of 212.16 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate is sourced from PubChem (CID 133097053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).