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

C11H17N3O3 — CID 75500625

IUPAC1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one
SMILESCCN(CC)CCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-3-12(4-2)7-8-13-6-5-11(15)10(9-13)14(16)17/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyTZRLCVCEJOCKIS-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.10
Rot. Bonds6

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

1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one (PubChem CID 75500625) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one
PubChem CID75500625
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one
SMILESCCN(CC)CCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-3-12(4-2)7-8-13-6-5-11(15)10(9-13)14(16)17/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyTZRLCVCEJOCKIS-UHFFFAOYSA-N
XLogP1.10
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.10
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 1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one (CID 75500625) is 1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one is CCN(CC)CCn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one?
The InChIKey is TZRLCVCEJOCKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-12(4-2)7-8-13-6-5-11(15)10(9-13)14(16)17/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one?
1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one has a molecular weight of 239.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one is sourced from PubChem (CID 75500625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).