methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate

C12H18N4O4 — CID 114404408

IUPACmethyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC(C)CN(C)C)n1
InChIInChI=1S/C12H18N4O4/c1-8(7-15(2)3)13-11-10(16(18)19)6-5-9(14-11)12(17)20-4/h5-6,8H,7H2,1-4H3,(H,13,14)
InChIKeyLCFZPNRARRQUAI-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.14
Rot. Bonds6

About methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate

methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate (PubChem CID 114404408) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
PubChem CID114404408
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Namemethyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC(C)CN(C)C)n1
InChIInChI=1S/C12H18N4O4/c1-8(7-15(2)3)13-11-10(16(18)19)6-5-9(14-11)12(17)20-4/h5-6,8H,7H2,1-4H3,(H,13,14)
InChIKeyLCFZPNRARRQUAI-UHFFFAOYSA-N
XLogP1.14
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.14
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-(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-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114403954
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
CID 114404135
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate (CID 114404408) is methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NC(C)CN(C)C)n1.
What is the InChIKey of methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate?
The InChIKey is LCFZPNRARRQUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8(7-15(2)3)13-11-10(16(18)19)6-5-9(14-11)12(17)20-4/h5-6,8H,7H2,1-4H3,(H,13,14).
What are the key properties of methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate?
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114404408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).