methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate

C13H17N3O4 — CID 114404386

IUPACmethyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate
SMILESC=CCN(CCC)c1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-4-8-15(9-5-2)12-11(16(18)19)7-6-10(14-12)13(17)20-3/h4,6-7H,1,5,8-9H2,2-3H3
InChIKeyJVBSXIHKUBJBNF-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.18
Rot. Bonds7

About methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate

methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate (PubChem CID 114404386) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate
PubChem CID114404386
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate
SMILESC=CCN(CCC)c1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-4-8-15(9-5-2)12-11(16(18)19)7-6-10(14-12)13(17)20-3/h4,6-7H,1,5,8-9H2,2-3H3
InChIKeyJVBSXIHKUBJBNF-UHFFFAOYSA-N
XLogP2.18
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403802
methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
CID 114404135
methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403889
methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403711
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
N-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]-propylamino]acetamide
CID 80806509
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
2-[[3-nitro-6-(propylamino)-2-pyridinyl]-propylamino]ethanol
CID 80795713
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate (CID 114404386) is methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate is C=CCN(CCC)c1nc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate?
The InChIKey is JVBSXIHKUBJBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-4-8-15(9-5-2)12-11(16(18)19)7-6-10(14-12)13(17)20-3/h4,6-7H,1,5,8-9H2,2-3H3.
What are the key properties of methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate?
methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 114404386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).