methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate

C12H15N3O5 — CID 114403697

IUPACmethyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC2CCOCC2)n1
InChIInChI=1S/C12H15N3O5/c1-19-12(16)9-2-3-10(15(17)18)11(14-9)13-8-4-6-20-7-5-8/h2-3,8H,4-7H2,1H3,(H,13,14)
InChIKeyDITZYEMGXDCBAM-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.37
Rot. Bonds4

About methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate

methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate (PubChem CID 114403697) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
PubChem CID114403697
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namemethyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC2CCOCC2)n1
InChIInChI=1S/C12H15N3O5/c1-19-12(16)9-2-3-10(15(17)18)11(14-9)13-8-4-6-20-7-5-8/h2-3,8H,4-7H2,1H3,(H,13,14)
InChIKeyDITZYEMGXDCBAM-UHFFFAOYSA-N
XLogP1.37
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
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 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
CID 114403615
methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate
CID 141219457
methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate
CID 114403273
methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
CID 114404332
methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate
CID 126836093
6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404223
1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine
CID 103079711
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
CID 115321461
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 6-(3-methoxypyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103534307
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate (CID 114403697) is methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NC2CCOCC2)n1.
What is the InChIKey of methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate?
The InChIKey is DITZYEMGXDCBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-19-12(16)9-2-3-10(15(17)18)11(14-9)13-8-4-6-20-7-5-8/h2-3,8H,4-7H2,1H3,(H,13,14).
What are the key properties of methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate?
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate is sourced from PubChem (CID 114403697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).