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

C11H17N3O3 — CID 82994675

IUPAC1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one
SMILESCC(C)(C)NCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)12-5-7-13-6-4-10(15)9(8-13)14(16)17/h4,6,8,12H,5,7H2,1-3H3
InChIKeyCUUUUHFMASMTEM-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.14
Rot. Bonds4

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

1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one (PubChem CID 82994675) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one
PubChem CID82994675
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one
SMILESCC(C)(C)NCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)12-5-7-13-6-4-10(15)9(8-13)14(16)17/h4,6,8,12H,5,7H2,1-3H3
InChIKeyCUUUUHFMASMTEM-UHFFFAOYSA-N
XLogP1.14
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one (CID 82994675) is 1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one is CC(C)(C)NCCn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one?
The InChIKey is CUUUUHFMASMTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)12-5-7-13-6-4-10(15)9(8-13)14(16)17/h4,6,8,12H,5,7H2,1-3H3.
What are the key properties of 1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one?
1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one has a molecular weight of 239.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82994675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).