2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one

C12H20BrN3O — CID 114394374

IUPAC2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one
SMILESCCN(CC)c1cnn(CC(C)CBr)c(=O)c1
InChIInChI=1S/C12H20BrN3O/c1-4-15(5-2)11-6-12(17)16(14-8-11)9-10(3)7-13/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeySUJGPBKRTHZFNC-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.12
Rot. Bonds6

About 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one

2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one (PubChem CID 114394374) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one
PubChem CID114394374
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one
SMILESCCN(CC)c1cnn(CC(C)CBr)c(=O)c1
InChIInChI=1S/C12H20BrN3O/c1-4-15(5-2)11-6-12(17)16(14-8-11)9-10(3)7-13/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeySUJGPBKRTHZFNC-UHFFFAOYSA-N
XLogP2.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)pentyl]-5-(diethylamino)pyridazin-3-one
CID 114394356
2-[4-(diethylamino)-6-oxopyridazin-1-yl]acetonitrile
CID 114395707
5-(diethylamino)-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one
CID 114399063
5-[ethyl(methyl)amino]-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
CID 114399054
5-(diethylamino)-2-(2-sulfanylethyl)pyridazin-3-one
CID 114399061
2-(3-chloro-2-methylpropyl)-5-(dimethylamino)pyridazin-3-one
CID 114394227
2-(3-chloro-2-methylpropyl)-5-[methyl(propyl)amino]pyridazin-3-one
CID 114394404
5-(diethylamino)-2-[3-(propan-2-ylamino)propyl]pyridazin-3-one
CID 114394941
2-(2-cyclohexyl-2-hydroxyethyl)-5-(diethylamino)pyridazin-3-one
CID 114397134
2-(4-chlorobutyl)-5-(diethylamino)pyridazin-3-one
CID 114394352
5-(dimethylamino)-2-[3-(ethylamino)-2-methylpropyl]pyridazin-3-one
CID 114396794
5-(diethylamino)-2-[2-(pentan-3-ylamino)ethyl]pyridazin-3-one
CID 114397706

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one?
The IUPAC name of 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one (CID 114394374) is 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one.
What is the SMILES notation for 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one?
The canonical SMILES for 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one is CCN(CC)c1cnn(CC(C)CBr)c(=O)c1.
What is the InChIKey of 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one?
The InChIKey is SUJGPBKRTHZFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-15(5-2)11-6-12(17)16(14-8-11)9-10(3)7-13/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one?
2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one has a molecular weight of 302.22 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one is sourced from PubChem (CID 114394374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).