2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde

C13H12BrN3O3 — CID 131992058

IUPAC2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde
SMILESCOc1ccc(Nc2cnn(CC=O)c(=O)c2)c(Br)c1
InChIInChI=1S/C13H12BrN3O3/c1-20-10-2-3-12(11(14)7-10)16-9-6-13(19)17(4-5-18)15-8-9/h2-3,5-8,16H,4H2,1H3
InChIKeyVDAYLMIDAGNDIZ-UHFFFAOYSA-N
MW338.16 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde

2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde (PubChem CID 131992058) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde
PubChem CID131992058
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde
SMILESCOc1ccc(Nc2cnn(CC=O)c(=O)c2)c(Br)c1
InChIInChI=1S/C13H12BrN3O3/c1-20-10-2-3-12(11(14)7-10)16-9-6-13(19)17(4-5-18)15-8-9/h2-3,5-8,16H,4H2,1H3
InChIKeyVDAYLMIDAGNDIZ-UHFFFAOYSA-N
XLogP1.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluoro-4-methoxyphenyl)methyl]-5-(propan-2-ylamino)pyridazin-3-one
CID 103219476
2-(5-methoxybenzotriazol-1-yl)acetaldehyde
CID 83829654
2-bromo-N-ethyl-4-methoxyaniline
CID 130675906
2-bromo-N-fluoro-4-methoxyaniline
CID 174521230
4,5-dibromo-2-[(3-methoxyphenyl)methyl]pyridazin-3-one
CID 115576901
5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one
CID 46930441
N-(2-bromo-4-methoxyphenyl)ethanesulfonamide
CID 171393230
N-(2-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-amine
CID 175150207
2-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 19517730
2-chloro-4-methoxy-N-(4-methoxyphenyl)aniline
CID 139794718
2-ethyl-5-(methylamino)pyridazin-3-one
CID 103218572
1-(2-bromo-4-methoxyphenyl)-3-propan-2-ylurea
CID 86768816

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde (CID 131992058) is 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde is COc1ccc(Nc2cnn(CC=O)c(=O)c2)c(Br)c1.
What is the InChIKey of 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde?
The InChIKey is VDAYLMIDAGNDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-20-10-2-3-12(11(14)7-10)16-9-6-13(19)17(4-5-18)15-8-9/h2-3,5-8,16H,4H2,1H3.
What are the key properties of 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde?
2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde has a molecular weight of 338.16 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-4-methoxyanilino)-6-oxopyridazin-1-yl]acetaldehyde is sourced from PubChem (CID 131992058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).