5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one

C12H16N2O4 — CID 154186878

IUPAC5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one
SMILESCCc1cc([N+](=O)[O-])c(=O)n(C2CCCCO2)c1
InChIInChI=1S/C12H16N2O4/c1-2-9-7-10(14(16)17)12(15)13(8-9)11-5-3-4-6-18-11/h7-8,11H,2-6H2,1H3
InChIKeyMQKFQTZHFTWBCK-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.02
Rot. Bonds3

About 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one

5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one (PubChem CID 154186878) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one
PubChem CID154186878
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one
SMILESCCc1cc([N+](=O)[O-])c(=O)n(C2CCCCO2)c1
InChIInChI=1S/C12H16N2O4/c1-2-9-7-10(14(16)17)12(15)13(8-9)11-5-3-4-6-18-11/h7-8,11H,2-6H2,1H3
InChIKeyMQKFQTZHFTWBCK-UHFFFAOYSA-N
XLogP2.02
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.02
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 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one?
The IUPAC name of 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one (CID 154186878) is 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one.
What is the SMILES notation for 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one?
The canonical SMILES for 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one is CCc1cc([N+](=O)[O-])c(=O)n(C2CCCCO2)c1.
What is the InChIKey of 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one?
The InChIKey is MQKFQTZHFTWBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-9-7-10(14(16)17)12(15)13(8-9)11-5-3-4-6-18-11/h7-8,11H,2-6H2,1H3.
What are the key properties of 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one?
5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one has a molecular weight of 252.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one is sourced from PubChem (CID 154186878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).