2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one

C13H13BrN4O3 — CID 114395531

IUPAC2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(Cc2ccc(Br)c([N+](=O)[O-])c2)c(=O)c1
InChIInChI=1S/C13H13BrN4O3/c1-16(2)10-6-13(19)17(15-7-10)8-9-3-4-11(14)12(5-9)18(20)21/h3-7H,8H2,1-2H3
InChIKeyXBQOTGUVOUFKEH-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.03
Rot. Bonds4

About 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one

2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one (PubChem CID 114395531) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
PubChem CID114395531
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(Cc2ccc(Br)c([N+](=O)[O-])c2)c(=O)c1
InChIInChI=1S/C13H13BrN4O3/c1-16(2)10-6-13(19)17(15-7-10)8-9-3-4-11(14)12(5-9)18(20)21/h3-7H,8H2,1-2H3
InChIKeyXBQOTGUVOUFKEH-UHFFFAOYSA-N
XLogP2.03
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.03
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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Related Compounds

2-[(4-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114396882
2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114396887
2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 106269647
2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114393483
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole
CID 82693026
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107881028
4-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]benzohydrazide
CID 114398355
2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one
CID 114553462
3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 115557891
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 115557886

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one (CID 114395531) is 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one is CN(C)c1cnn(Cc2ccc(Br)c([N+](=O)[O-])c2)c(=O)c1.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
The InChIKey is XBQOTGUVOUFKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-16(2)10-6-13(19)17(15-7-10)8-9-3-4-11(14)12(5-9)18(20)21/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one has a molecular weight of 353.18 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 114395531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).