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

C11H12N2O7 — CID 90011530

IUPACmethyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
SMILESCOC[C@@H](C=O)Oc1ncc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-18-6-8(5-14)20-10-9(13(16)17)3-7(4-12-10)11(15)19-2/h3-5,8H,6H2,1-2H3/t8-/m1/s1
InChIKeyLBBFQNLDEYTFTF-MRVPVSSYSA-N
MW284.22 g/mol
LogP0.37
Rot. Bonds7

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

methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate (PubChem CID 90011530) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
PubChem CID90011530
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Namemethyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
SMILESCOC[C@@H](C=O)Oc1ncc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-18-6-8(5-14)20-10-9(13(16)17)3-7(4-12-10)11(15)19-2/h3-5,8H,6H2,1-2H3/t8-/m1/s1
InChIKeyLBBFQNLDEYTFTF-MRVPVSSYSA-N
XLogP0.37
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
CID 118022689
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 81437892
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid
CID 115941916
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 106794598
methyl 6-[(3,5-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903377
6-[(2-hydroxy-3-methoxypropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438118
3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate
CID 175472422

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate (CID 90011530) is methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate is COC[C@@H](C=O)Oc1ncc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate?
The InChIKey is LBBFQNLDEYTFTF-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12N2O7/c1-18-6-8(5-14)20-10-9(13(16)17)3-7(4-12-10)11(15)19-2/h3-5,8H,6H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate?
methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate has a molecular weight of 284.22 g/mol, XLogP of 0.37, 7 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-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 90011530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).