2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one

C9H13ClN2O — CID 106548470

IUPAC2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CC(C)CCl)c(=O)c1
InChIInChI=1S/C9H13ClN2O/c1-7-3-9(13)12(11-5-7)6-8(2)4-10/h3,5,8H,4,6H2,1-2H3
InChIKeyRKNFJFCYTOWROW-UHFFFAOYSA-N
MW200.67 g/mol
LogP1.43
Rot. Bonds3

About 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one

2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one (PubChem CID 106548470) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one
PubChem CID106548470
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CC(C)CCl)c(=O)c1
InChIInChI=1S/C9H13ClN2O/c1-7-3-9(13)12(11-5-7)6-8(2)4-10/h3,5,8H,4,6H2,1-2H3
InChIKeyRKNFJFCYTOWROW-UHFFFAOYSA-N
XLogP1.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
2-(3-Chloropropyl)pyridazin-3-one
CID 14343581
4,5-dichloro-2-(2-methyl-2-propenyl)-3(2H)-pyridazinone
CID 23039515
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854
6-Chloro-2-ethyl-4,5-dimethylpyridazin-3-one
CID 137464196
4-(Chloromethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 141026323
2-Tert-butyl-4-(chloromethyl)-5-methylpyridazin-3-one
CID 143094981
4-Chloro-2-(2-methylprop-2-enyl)pyridazin-3-one
CID 151182962
6-Chloro-5-methyl-2-propan-2-ylpyridazin-3-one
CID 162519863
6-Chloro-4-methyl-2-(2-methylpropyl)pyridazin-3-one
CID 164605832
6-Chloro-2-ethyl-5-methylpyridazin-3-one
CID 165172488
5-(Chloromethyl)-2-methylpyridazin-3-one
CID 171833340

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one?
The IUPAC name of 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one (CID 106548470) is 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one?
The canonical SMILES for 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one is Cc1cnn(CC(C)CCl)c(=O)c1.
What is the InChIKey of 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one?
The InChIKey is RKNFJFCYTOWROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-7-3-9(13)12(11-5-7)6-8(2)4-10/h3,5,8H,4,6H2,1-2H3.
What are the key properties of 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one?
2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one has a molecular weight of 200.67 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylpropyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 106548470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).