methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate

C11H15N3O4 — CID 165495545

IUPACmethyl 2-(diethylamino)-3-nitropyridine-4-carboxylate
SMILESCCN(CC)c1nccc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-4-13(5-2)10-9(14(16)17)8(6-7-12-10)11(15)18-3/h6-7H,4-5H2,1-3H3
InChIKeyJJKTWVIKKHTBQG-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.62
Rot. Bonds5

About methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate

methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate (PubChem CID 165495545) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(diethylamino)-3-nitropyridine-4-carboxylate
PubChem CID165495545
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-(diethylamino)-3-nitropyridine-4-carboxylate
SMILESCCN(CC)c1nccc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-4-13(5-2)10-9(14(16)17)8(6-7-12-10)11(15)18-3/h6-7H,4-5H2,1-3H3
InChIKeyJJKTWVIKKHTBQG-UHFFFAOYSA-N
XLogP1.62
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate?
The IUPAC name of methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate (CID 165495545) is methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate?
The canonical SMILES for methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate is CCN(CC)c1nccc(C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate?
The InChIKey is JJKTWVIKKHTBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-4-13(5-2)10-9(14(16)17)8(6-7-12-10)11(15)18-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate?
methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate is sourced from PubChem (CID 165495545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).