5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione

C13H9BrN4O2 — CID 104778147

IUPAC5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2c(Nc3ccncc3Br)cccc12
InChIInChI=1S/C13H9BrN4O2/c14-8-6-15-5-4-9(8)16-10-3-1-2-7-11(10)13(20)18-17-12(7)19/h1-6H,(H,15,16)(H,17,19)(H,18,20)
InChIKeyZNLGPXOELLOAPL-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.12
Rot. Bonds2

About 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione

5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione (PubChem CID 104778147) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione
PubChem CID104778147
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2c(Nc3ccncc3Br)cccc12
InChIInChI=1S/C13H9BrN4O2/c14-8-6-15-5-4-9(8)16-10-3-1-2-7-11(10)13(20)18-17-12(7)19/h1-6H,(H,15,16)(H,17,19)(H,18,20)
InChIKeyZNLGPXOELLOAPL-UHFFFAOYSA-N
XLogP2.12
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-phenylpyridin-4-amine
CID 10634327
3-bromo-N-(3-chloro-2-fluorophenyl)pyridin-4-amine
CID 104777887
3-bromo-N-(2-methylsulfanylphenyl)pyridin-4-amine
CID 107645873
5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 11521306
1-N-(3-bromo-4-pyridinyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106760668
3-bromo-N-(2,6-diethylphenyl)pyridin-4-amine
CID 113452139
3-bromo-N-(2,5-dimethylphenyl)pyridin-4-amine
CID 104777947
4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 60651857
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
CID 21449705
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
3-bromo-N-(5-bromo-2,4-difluorophenyl)pyridin-4-amine
CID 102854834
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)propane-1-sulfonamide
CID 64592343

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione (CID 104778147) is 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione is O=c1[nH][nH]c(=O)c2c(Nc3ccncc3Br)cccc12.
What is the InChIKey of 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is ZNLGPXOELLOAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c14-8-6-15-5-4-9(8)16-10-3-1-2-7-11(10)13(20)18-17-12(7)19/h1-6H,(H,15,16)(H,17,19)(H,18,20).
What are the key properties of 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione?
5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 333.15 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-pyridinyl)amino]-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 104778147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).