3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one

C15H12BrN3O4 — CID 23049122

IUPAC3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one
SMILESCC1(C)C=C(n2cc([N+](=O)[O-])cc(Br)c2=O)c2ncccc2O1
InChIInChI=1S/C15H12BrN3O4/c1-15(2)7-11(13-12(23-15)4-3-5-17-13)18-8-9(19(21)22)6-10(16)14(18)20/h3-8H,1-2H3
InChIKeyGPKHDQQJQKRFDG-UHFFFAOYSA-N
MW378.18 g/mol
LogP2.97
Rot. Bonds2

About 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one

3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one (PubChem CID 23049122) has the molecular formula C15H12BrN3O4 and a molecular weight of 378.18 g/mol. Its IUPAC name is 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one
PubChem CID23049122
Molecular FormulaC15H12BrN3O4
Molecular Weight378.18 g/mol
Exact Mass377.00
IUPAC Name3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one
SMILESCC1(C)C=C(n2cc([N+](=O)[O-])cc(Br)c2=O)c2ncccc2O1
InChIInChI=1S/C15H12BrN3O4/c1-15(2)7-11(13-12(23-15)4-3-5-17-13)18-8-9(19(21)22)6-10(16)14(18)20/h3-8H,1-2H3
InChIKeyGPKHDQQJQKRFDG-UHFFFAOYSA-N
XLogP2.97
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 52.97
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 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one (CID 23049122) is 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one is CC1(C)C=C(n2cc([N+](=O)[O-])cc(Br)c2=O)c2ncccc2O1.
What is the InChIKey of 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one?
The InChIKey is GPKHDQQJQKRFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O4/c1-15(2)7-11(13-12(23-15)4-3-5-17-13)18-8-9(19(21)22)6-10(16)14(18)20/h3-8H,1-2H3.
What are the key properties of 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one?
3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one has a molecular weight of 378.18 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-dimethylpyrano[3,2-b]pyridin-4-yl)-5-nitropyridin-2-one is sourced from PubChem (CID 23049122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).