methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate

C13H20N4O4 — CID 114403410

IUPACmethyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
SMILESCCN(CC)CCNc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-4-16(5-2)9-8-14-12-11(17(19)20)7-6-10(15-12)13(18)21-3/h6-7H,4-5,8-9H2,1-3H3,(H,14,15)
InChIKeyFMTRIJMEYZQUJF-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.53
Rot. Bonds8

About methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate

methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate (PubChem CID 114403410) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
PubChem CID114403410
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Namemethyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
SMILESCCN(CC)CCNc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-4-16(5-2)9-8-14-12-11(17(19)20)7-6-10(15-12)13(18)21-3/h6-7H,4-5,8-9H2,1-3H3,(H,14,15)
InChIKeyFMTRIJMEYZQUJF-UHFFFAOYSA-N
XLogP1.53
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.53
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-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 154323816
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate
CID 114403865
methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
CID 114404599
methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114403954
6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403802
methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
CID 114404332
5-nitro-6-(octylamino)pyridine-2-carboxylic acid
CID 114404374

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate (CID 114403410) is methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate is CCN(CC)CCNc1nc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate?
The InChIKey is FMTRIJMEYZQUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-4-16(5-2)9-8-14-12-11(17(19)20)7-6-10(15-12)13(18)21-3/h6-7H,4-5,8-9H2,1-3H3,(H,14,15).
What are the key properties of methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate?
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).