1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one

C15H13N3O4 — CID 23049125

IUPAC1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one
SMILESCC1(C)C=C(n2cccc([N+](=O)[O-])c2=O)c2ncccc2O1
InChIInChI=1S/C15H13N3O4/c1-15(2)9-11(13-12(22-15)6-3-7-16-13)17-8-4-5-10(14(17)19)18(20)21/h3-9H,1-2H3
InChIKeyKKFVYDWFXDXLCK-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.21
Rot. Bonds2

About 1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one

1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one (PubChem CID 23049125) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one
PubChem CID23049125
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one
SMILESCC1(C)C=C(n2cccc([N+](=O)[O-])c2=O)c2ncccc2O1
InChIInChI=1S/C15H13N3O4/c1-15(2)9-11(13-12(22-15)6-3-7-16-13)17-8-4-5-10(14(17)19)18(20)21/h3-9H,1-2H3
InChIKeyKKFVYDWFXDXLCK-UHFFFAOYSA-N
XLogP2.21
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.21
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-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one (CID 23049125) is 1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one is CC1(C)C=C(n2cccc([N+](=O)[O-])c2=O)c2ncccc2O1.
What is the InChIKey of 1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one?
The InChIKey is KKFVYDWFXDXLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-15(2)9-11(13-12(22-15)6-3-7-16-13)17-8-4-5-10(14(17)19)18(20)21/h3-9H,1-2H3.
What are the key properties of 1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one?
1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one has a molecular weight of 299.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-3-nitropyridin-2-one is sourced from PubChem (CID 23049125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).