3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one

C11H16BrN3O3 — CID 86791788

IUPAC3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
SMILESCCN(CC)CCn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16BrN3O3/c1-3-13(4-2)5-6-14-7-9(12)11(16)10(8-14)15(17)18/h7-8H,3-6H2,1-2H3
InChIKeyJEYUUJOXMPLKJR-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.86
Rot. Bonds6

About 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one

3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one (PubChem CID 86791788) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one.

Molecular Properties

Compound Name3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
PubChem CID86791788
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
SMILESCCN(CC)CCn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16BrN3O3/c1-3-13(4-2)5-6-14-7-9(12)11(16)10(8-14)15(17)18/h7-8H,3-6H2,1-2H3
InChIKeyJEYUUJOXMPLKJR-UHFFFAOYSA-N
XLogP1.86
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one?
The IUPAC name of 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one (CID 86791788) is 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one.
What is the SMILES notation for 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one?
The canonical SMILES for 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one is CCN(CC)CCn1cc(Br)c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one?
The InChIKey is JEYUUJOXMPLKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-3-13(4-2)5-6-14-7-9(12)11(16)10(8-14)15(17)18/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one?
3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one has a molecular weight of 318.17 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one is sourced from PubChem (CID 86791788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).