methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate

C12H17N3O5 — CID 114403954

IUPACmethyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
SMILESCCOCC(C)Nc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-4-20-7-8(2)13-11-10(15(17)18)6-5-9(14-11)12(16)19-3/h5-6,8H,4,7H2,1-3H3,(H,13,14)
InChIKeyKQRBIDWUMQYLLX-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.61
Rot. Bonds7

About methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate

methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate (PubChem CID 114403954) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
PubChem CID114403954
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
SMILESCCOCC(C)Nc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-4-20-7-8(2)13-11-10(15(17)18)6-5-9(14-11)12(16)19-3/h5-6,8H,4,7H2,1-3H3,(H,13,14)
InChIKeyKQRBIDWUMQYLLX-UHFFFAOYSA-N
XLogP1.61
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.61
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-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
CID 114404599
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
N-(1-ethoxypropan-2-yl)-6-methyl-5-nitropyridin-2-amine
CID 80712316
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
2-N-(1-methoxypropan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80786716
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate (CID 114403954) is methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate is CCOCC(C)Nc1nc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate?
The InChIKey is KQRBIDWUMQYLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-4-20-7-8(2)13-11-10(15(17)18)6-5-9(14-11)12(16)19-3/h5-6,8H,4,7H2,1-3H3,(H,13,14).
What are the key properties of methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate?
methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).