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

C12H13N3O4 — CID 114404599

IUPACmethyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
SMILESC#CCC(C)Nc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-4-5-8(2)13-11-10(15(17)18)7-6-9(14-11)12(16)19-3/h1,6-8H,5H2,2-3H3,(H,13,14)
InChIKeyNEIJDAYALFFGBG-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.60
Rot. Bonds5

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

methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate (PubChem CID 114404599) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
PubChem CID114404599
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Namemethyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
SMILESC#CCC(C)Nc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-4-5-8(2)13-11-10(15(17)18)7-6-9(14-11)12(16)19-3/h1,6-8H,5H2,2-3H3,(H,13,14)
InChIKeyNEIJDAYALFFGBG-UHFFFAOYSA-N
XLogP1.60
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.60
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
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-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114403954
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
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
CID 106196060
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate (CID 114404599) is methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate is C#CCC(C)Nc1nc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate?
The InChIKey is NEIJDAYALFFGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-4-5-8(2)13-11-10(15(17)18)7-6-9(14-11)12(16)19-3/h1,6-8H,5H2,2-3H3,(H,13,14).
What are the key properties of methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate?
methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate is sourced from PubChem (CID 114404599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).