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

C9H13N3O3 — CID 82994588

IUPAC1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one
SMILESCCNCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O3/c1-2-10-4-6-11-5-3-9(13)8(7-11)12(14)15/h3,5,7,10H,2,4,6H2,1H3
InChIKeySWLLEYKCFPRFBE-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.37
Rot. Bonds5

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

1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one (PubChem CID 82994588) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one
PubChem CID82994588
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one
SMILESCCNCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O3/c1-2-10-4-6-11-5-3-9(13)8(7-11)12(14)15/h3,5,7,10H,2,4,6H2,1H3
InChIKeySWLLEYKCFPRFBE-UHFFFAOYSA-N
XLogP0.37
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(ethylamino)ethyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one (CID 82994588) is 1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one is CCNCCn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one?
The InChIKey is SWLLEYKCFPRFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-10-4-6-11-5-3-9(13)8(7-11)12(14)15/h3,5,7,10H,2,4,6H2,1H3.
What are the key properties of 1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one?
1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one has a molecular weight of 211.22 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)ethyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82994588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).