4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one

C11H10Br2N2O — CID 142988647

IUPAC4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CC1=CCCC=C1
InChIInChI=1S/C11H10Br2N2O/c12-9-6-14-15(11(16)10(9)13)7-8-4-2-1-3-5-8/h2,4-6H,1,3,7H2
InChIKeyTUNQQHFKKUAPDM-UHFFFAOYSA-N
MW346.02 g/mol
LogP3.04
Rot. Bonds2

About 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one

4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one (PubChem CID 142988647) has the molecular formula C11H10Br2N2O and a molecular weight of 346.02 g/mol. Its IUPAC name is 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one
PubChem CID142988647
Molecular FormulaC11H10Br2N2O
Molecular Weight346.02 g/mol
Exact Mass343.92
IUPAC Name4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CC1=CCCC=C1
InChIInChI=1S/C11H10Br2N2O/c12-9-6-14-15(11(16)10(9)13)7-8-4-2-1-3-5-8/h2,4-6H,1,3,7H2
InChIKeyTUNQQHFKKUAPDM-UHFFFAOYSA-N
XLogP3.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.02
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-2-butylpyridazin-3-one
CID 10828722
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224
4,5-dibromo-2-prop-2-enylpyridazin-3-one
CID 10541785
4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one
CID 115684690
4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one
CID 31202795
4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one
CID 114386335
4,5-dibromo-2-[(1-methylimidazol-2-yl)methyl]pyridazin-3-one
CID 115694341
1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 134353977
4,5-dibromo-2-[2-(2-methylpropoxy)ethyl]pyridazin-3-one
CID 106455791
3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde
CID 142042332
4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one
CID 114386416
4,5-dibromo-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]pyridazin-3-one
CID 17465410

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one (CID 142988647) is 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one is O=c1c(Br)c(Br)cnn1CC1=CCCC=C1.
What is the InChIKey of 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one?
The InChIKey is TUNQQHFKKUAPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N2O/c12-9-6-14-15(11(16)10(9)13)7-8-4-2-1-3-5-8/h2,4-6H,1,3,7H2.
What are the key properties of 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one?
4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one has a molecular weight of 346.02 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one is sourced from PubChem (CID 142988647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).