methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate

C13H20N4O4 — CID 114404135

IUPACmethyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N(C)CCCN(C)C)n1
InChIInChI=1S/C13H20N4O4/c1-15(2)8-5-9-16(3)12-11(17(19)20)7-6-10(14-12)13(18)21-4/h6-7H,5,8-9H2,1-4H3
InChIKeyBKGTVOBEYDZSEV-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.16
Rot. Bonds7

About methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate

methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate (PubChem CID 114404135) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
PubChem CID114404135
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Namemethyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N(C)CCCN(C)C)n1
InChIInChI=1S/C13H20N4O4/c1-15(2)8-5-9-16(3)12-11(17(19)20)7-6-10(14-12)13(18)21-4/h6-7H,5,8-9H2,1-4H3
InChIKeyBKGTVOBEYDZSEV-UHFFFAOYSA-N
XLogP1.16
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
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-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403711
methyl 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403802
methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate
CID 81136505
methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate
CID 114404386
6-[methyl-[3-(methylamino)-3-oxopropyl]amino]-5-nitropyridine-2-carboxylic acid
CID 106916004
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403889
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
N-butyl-6-chloro-N-methyl-3-nitropyridin-2-amine
CID 43152647
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate (CID 114404135) is methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(N(C)CCCN(C)C)n1.
What is the InChIKey of methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate?
The InChIKey is BKGTVOBEYDZSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-15(2)8-5-9-16(3)12-11(17(19)20)7-6-10(14-12)13(18)21-4/h6-7H,5,8-9H2,1-4H3.
What are the key properties of methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate?
methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114404135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).