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

C8H11N3O3 — CID 82994407

IUPAC1-[2-(methylamino)ethyl]-3-nitropyridin-4-one
SMILESCNCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O3/c1-9-3-5-10-4-2-8(12)7(6-10)11(13)14/h2,4,6,9H,3,5H2,1H3
InChIKeyOVCGWDJRIUYSOR-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.02
Rot. Bonds4

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

1-[2-(methylamino)ethyl]-3-nitropyridin-4-one (PubChem CID 82994407) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(methylamino)ethyl]-3-nitropyridin-4-one
PubChem CID82994407
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-[2-(methylamino)ethyl]-3-nitropyridin-4-one
SMILESCNCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O3/c1-9-3-5-10-4-2-8(12)7(6-10)11(13)14/h2,4,6,9H,3,5H2,1H3
InChIKeyOVCGWDJRIUYSOR-UHFFFAOYSA-N
XLogP-0.02
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
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'}

Analyze 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one (CID 82994407) is 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one is CNCCn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one?
The InChIKey is OVCGWDJRIUYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-9-3-5-10-4-2-8(12)7(6-10)11(13)14/h2,4,6,9H,3,5H2,1H3.
What are the key properties of 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one?
1-[2-(methylamino)ethyl]-3-nitropyridin-4-one has a molecular weight of 197.19 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)ethyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82994407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).