1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one

C15H12N4O6 — CID 23049031

IUPAC1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one
SMILESCC1(C)C=C(n2cc([N+](=O)[O-])cc([N+](=O)[O-])c2=O)c2ccncc2O1
InChIInChI=1S/C15H12N4O6/c1-15(2)6-12(10-3-4-16-7-13(10)25-15)17-8-9(18(21)22)5-11(14(17)20)19(23)24/h3-8H,1-2H3
InChIKeyZEWUYVRFARPSGF-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.12
Rot. Bonds3

About 1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one

1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one (PubChem CID 23049031) has the molecular formula C15H12N4O6 and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one
PubChem CID23049031
Molecular FormulaC15H12N4O6
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one
SMILESCC1(C)C=C(n2cc([N+](=O)[O-])cc([N+](=O)[O-])c2=O)c2ccncc2O1
InChIInChI=1S/C15H12N4O6/c1-15(2)6-12(10-3-4-16-7-13(10)25-15)17-8-9(18(21)22)5-11(14(17)20)19(23)24/h3-8H,1-2H3
InChIKeyZEWUYVRFARPSGF-UHFFFAOYSA-N
XLogP2.12
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one (CID 23049031) is 1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one is CC1(C)C=C(n2cc([N+](=O)[O-])cc([N+](=O)[O-])c2=O)c2ccncc2O1.
What is the InChIKey of 1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one?
The InChIKey is ZEWUYVRFARPSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6/c1-15(2)6-12(10-3-4-16-7-13(10)25-15)17-8-9(18(21)22)5-11(14(17)20)19(23)24/h3-8H,1-2H3.
What are the key properties of 1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one?
1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one has a molecular weight of 344.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpyrano[2,3-c]pyridin-4-yl)-3,5-dinitropyridin-2-one is sourced from PubChem (CID 23049031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).