1,2,6-trimethyl-3,5-dinitropyridin-4-one

C8H9N3O5 — CID 125114982

IUPAC1,2,6-trimethyl-3,5-dinitropyridin-4-one
SMILESCc1c([N+](=O)[O-])c(=O)c([N+](=O)[O-])c(C)n1C
InChIInChI=1S/C8H9N3O5/c1-4-6(10(13)14)8(12)7(11(15)16)5(2)9(4)3/h1-3H3
InChIKeyYQIWBBCJIBWESX-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.82
Rot. Bonds2

About 1,2,6-trimethyl-3,5-dinitropyridin-4-one

1,2,6-trimethyl-3,5-dinitropyridin-4-one (PubChem CID 125114982) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1,2,6-trimethyl-3,5-dinitropyridin-4-one.

Molecular Properties

Compound Name1,2,6-trimethyl-3,5-dinitropyridin-4-one
PubChem CID125114982
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name1,2,6-trimethyl-3,5-dinitropyridin-4-one
SMILESCc1c([N+](=O)[O-])c(=O)c([N+](=O)[O-])c(C)n1C
InChIInChI=1S/C8H9N3O5/c1-4-6(10(13)14)8(12)7(11(15)16)5(2)9(4)3/h1-3H3
InChIKeyYQIWBBCJIBWESX-UHFFFAOYSA-N
XLogP0.82
TPSA108.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,2,6-trimethyl-3,5-dinitropyridin-4-one?
The IUPAC name of 1,2,6-trimethyl-3,5-dinitropyridin-4-one (CID 125114982) is 1,2,6-trimethyl-3,5-dinitropyridin-4-one.
What is the SMILES notation for 1,2,6-trimethyl-3,5-dinitropyridin-4-one?
The canonical SMILES for 1,2,6-trimethyl-3,5-dinitropyridin-4-one is Cc1c([N+](=O)[O-])c(=O)c([N+](=O)[O-])c(C)n1C.
What is the InChIKey of 1,2,6-trimethyl-3,5-dinitropyridin-4-one?
The InChIKey is YQIWBBCJIBWESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-4-6(10(13)14)8(12)7(11(15)16)5(2)9(4)3/h1-3H3.
What are the key properties of 1,2,6-trimethyl-3,5-dinitropyridin-4-one?
1,2,6-trimethyl-3,5-dinitropyridin-4-one has a molecular weight of 227.18 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-trimethyl-3,5-dinitropyridin-4-one is sourced from PubChem (CID 125114982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).