3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one

C13H8BrN3O — CID 18186435

IUPAC3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one
SMILESO=c1[nH]c2c(-c3ccccc3)nncc2cc1Br
InChIInChI=1S/C13H8BrN3O/c14-10-6-9-7-15-17-12(11(9)16-13(10)18)8-4-2-1-3-5-8/h1-7H,(H,16,18)
InChIKeyTXHQHIJIGAQQAB-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.75
Rot. Bonds1

About 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one

3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one (PubChem CID 18186435) has the molecular formula C13H8BrN3O and a molecular weight of 302.13 g/mol. Its IUPAC name is 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one.

Molecular Properties

Compound Name3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one
PubChem CID18186435
Molecular FormulaC13H8BrN3O
Molecular Weight302.13 g/mol
Exact Mass300.99
IUPAC Name3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one
SMILESO=c1[nH]c2c(-c3ccccc3)nncc2cc1Br
InChIInChI=1S/C13H8BrN3O/c14-10-6-9-7-15-17-12(11(9)16-13(10)18)8-4-2-1-3-5-8/h1-7H,(H,16,18)
InChIKeyTXHQHIJIGAQQAB-UHFFFAOYSA-N
XLogP2.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one (CID 18186435) is 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one.
What is the SMILES notation for 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one?
The canonical SMILES for 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one is O=c1[nH]c2c(-c3ccccc3)nncc2cc1Br.
What is the InChIKey of 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one?
The InChIKey is TXHQHIJIGAQQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O/c14-10-6-9-7-15-17-12(11(9)16-13(10)18)8-4-2-1-3-5-8/h1-7H,(H,16,18).
What are the key properties of 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one?
3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one has a molecular weight of 302.13 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-phenyl-1H-pyrido[2,3-d]pyridazin-2-one is sourced from PubChem (CID 18186435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).