3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one

C10H15N3O3 — CID 82994758

IUPAC3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one
SMILESCC(C)NCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O3/c1-8(2)11-4-6-12-5-3-10(14)9(7-12)13(15)16/h3,5,7-8,11H,4,6H2,1-2H3
InChIKeyWPITVNMDMHOIKI-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.75
Rot. Bonds5

About 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one

3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one (PubChem CID 82994758) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one
PubChem CID82994758
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one
SMILESCC(C)NCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O3/c1-8(2)11-4-6-12-5-3-10(14)9(7-12)13(15)16/h3,5,7-8,11H,4,6H2,1-2H3
InChIKeyWPITVNMDMHOIKI-UHFFFAOYSA-N
XLogP0.75
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.75
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 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one?
The IUPAC name of 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one (CID 82994758) is 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one.
What is the SMILES notation for 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one?
The canonical SMILES for 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one is CC(C)NCCn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one?
The InChIKey is WPITVNMDMHOIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-8(2)11-4-6-12-5-3-10(14)9(7-12)13(15)16/h3,5,7-8,11H,4,6H2,1-2H3.
What are the key properties of 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one?
3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one has a molecular weight of 225.25 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[2-(propan-2-ylamino)ethyl]pyridin-4-one is sourced from PubChem (CID 82994758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).