2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one

C12H10BrIN2O2 — CID 114553704

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one
SMILESCOc1ccc(Cn2ncc(I)cc2=O)cc1Br
InChIInChI=1S/C12H10BrIN2O2/c1-18-11-3-2-8(4-10(11)13)7-16-12(17)5-9(14)6-15-16/h2-6H,7H2,1H3
InChIKeyTXRAWDKYTOQCFG-UHFFFAOYSA-N
MW421.03 g/mol
LogP2.67
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one

2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one (PubChem CID 114553704) has the molecular formula C12H10BrIN2O2 and a molecular weight of 421.03 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one
PubChem CID114553704
Molecular FormulaC12H10BrIN2O2
Molecular Weight421.03 g/mol
Exact Mass419.90
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one
SMILESCOc1ccc(Cn2ncc(I)cc2=O)cc1Br
InChIInChI=1S/C12H10BrIN2O2/c1-18-11-3-2-8(4-10(11)13)7-16-12(17)5-9(14)6-15-16/h2-6H,7H2,1H3
InChIKeyTXRAWDKYTOQCFG-UHFFFAOYSA-N
XLogP2.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.03
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one
CID 114553473
2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one
CID 114553418
1-[(3-bromo-4-methoxyphenyl)methyl]indazole
CID 62140207
1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784664
1-[(3-bromo-4-methoxyphenyl)methyl]quinoxalin-2-one
CID 9353521
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-diethylpyrazol-4-amine
CID 82703238
2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one
CID 114553462
1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one
CID 79783159
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-diethylpyrazole
CID 82695018
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
5-iodo-2-[(6-methoxy-2-pyridinyl)methyl]pyridazin-3-one
CID 114553619

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one (CID 114553704) is 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one is COc1ccc(Cn2ncc(I)cc2=O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one?
The InChIKey is TXRAWDKYTOQCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrIN2O2/c1-18-11-3-2-8(4-10(11)13)7-16-12(17)5-9(14)6-15-16/h2-6H,7H2,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one?
2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one has a molecular weight of 421.03 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one is sourced from PubChem (CID 114553704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).