lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one

C8H7Cl2LiN2O — CID 171838239

IUPAClithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one
SMILESCc1c(Cl)nnc(Cl)c1CC[C-]=O.[Li+]
InChIInChI=1S/C8H7Cl2N2O.Li/c1-5-6(3-2-4-13)8(10)12-11-7(5)9;/h2-3H2,1H3;/q-1;+1
InChIKeyBHDJZIKGEMPVJK-UHFFFAOYSA-N
MW225.00 g/mol
LogP-0.86
Rot. Bonds3

About lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one

lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one (PubChem CID 171838239) has the molecular formula C8H7Cl2LiN2O and a molecular weight of 225.00 g/mol. Its IUPAC name is lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one.

Molecular Properties

Compound Namelithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one
PubChem CID171838239
Molecular FormulaC8H7Cl2LiN2O
Molecular Weight225.00 g/mol
Exact Mass224.01
IUPAC Namelithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one
SMILESCc1c(Cl)nnc(Cl)c1CC[C-]=O.[Li+]
InChIInChI=1S/C8H7Cl2N2O.Li/c1-5-6(3-2-4-13)8(10)12-11-7(5)9;/h2-3H2,1H3;/q-1;+1
InChIKeyBHDJZIKGEMPVJK-UHFFFAOYSA-N
XLogP-0.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.00
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one?
The IUPAC name of lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one (CID 171838239) is lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one.
What is the SMILES notation for lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one?
The canonical SMILES for lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one is Cc1c(Cl)nnc(Cl)c1CC[C-]=O.[Li+].
What is the InChIKey of lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one?
The InChIKey is BHDJZIKGEMPVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N2O.Li/c1-5-6(3-2-4-13)8(10)12-11-7(5)9;/h2-3H2,1H3;/q-1;+1.
What are the key properties of lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one?
lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one has a molecular weight of 225.00 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(3,6-dichloro-5-methylpyridazin-4-yl)propan-1-one is sourced from PubChem (CID 171838239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).