methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate

C11H12N2O7 — CID 118022689

IUPACmethyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O7/c1-6(10(14)18-2)20-9-8(13(16)17)4-7(5-12-9)11(15)19-3/h4-6H,1-3H3/t6-/m0/s1
InChIKeyQMPWYQYIHDCPKJ-LURJTMIESA-N
MW284.22 g/mol
LogP0.72
Rot. Bonds5

About methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate

methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate (PubChem CID 118022689) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
PubChem CID118022689
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Namemethyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O7/c1-6(10(14)18-2)20-9-8(13(16)17)4-7(5-12-9)11(15)19-3/h4-6H,1-3H3/t6-/m0/s1
InChIKeyQMPWYQYIHDCPKJ-LURJTMIESA-N
XLogP0.72
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
CID 90011530
6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 81437892
6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 106794598
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 6939227
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate
CID 175472422
methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate
CID 130268131
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate (CID 118022689) is methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate?
The InChIKey is QMPWYQYIHDCPKJ-LURJTMIESA-N. The full InChI is InChI=1S/C11H12N2O7/c1-6(10(14)18-2)20-9-8(13(16)17)4-7(5-12-9)11(15)19-3/h4-6H,1-3H3/t6-/m0/s1.
What are the key properties of methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate?
methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate has a molecular weight of 284.22 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 118022689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).