2-(2-chloroethyl)-5-methylpyridazin-3-one

C7H9ClN2O — CID 106548480

IUPAC2-(2-chloroethyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CCCl)c(=O)c1
InChIInChI=1S/C7H9ClN2O/c1-6-4-7(11)10(3-2-8)9-5-6/h4-5H,2-3H2,1H3
InChIKeyPJDKSBVUABCMTP-UHFFFAOYSA-N
MW172.62 g/mol
LogP0.79
Rot. Bonds2

About 2-(2-chloroethyl)-5-methylpyridazin-3-one

2-(2-chloroethyl)-5-methylpyridazin-3-one (PubChem CID 106548480) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methylpyridazin-3-one
PubChem CID106548480
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name2-(2-chloroethyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CCCl)c(=O)c1
InChIInChI=1S/C7H9ClN2O/c1-6-4-7(11)10(3-2-8)9-5-6/h4-5H,2-3H2,1H3
InChIKeyPJDKSBVUABCMTP-UHFFFAOYSA-N
XLogP0.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 50.79
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

2,5-Dimethyl-2,3-dihydropyridazin-3-one
CID 12200173
2-(2-Chloroethyl)-3-pyridazone
CID 12554432
5-[(Z)-2-chloroethenyl]-2-methylpyridazin-3-one
CID 102397732
4,5-dichloro-2-(2-methyl-2-propenyl)-3(2H)-pyridazinone
CID 23039515
5-chloro-2-ethylpyridazin-3(2H)-one
CID 66864934
2-Ethyl-5-methyl-2,3-dihydropyridazin-3-one
CID 124252037
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854
4-(Chloromethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 141026323
4-Chloro-2-(2-methylprop-2-enyl)pyridazin-3-one
CID 151182962
5-Chloro-2-propan-2-ylpyridazin-3-one
CID 156666211
6-Chloro-5-methyl-2-propan-2-ylpyridazin-3-one
CID 162519863
6-Chloro-2-ethyl-5-methylpyridazin-3-one
CID 165172488

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methylpyridazin-3-one?
The IUPAC name of 2-(2-chloroethyl)-5-methylpyridazin-3-one (CID 106548480) is 2-(2-chloroethyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 2-(2-chloroethyl)-5-methylpyridazin-3-one?
The canonical SMILES for 2-(2-chloroethyl)-5-methylpyridazin-3-one is Cc1cnn(CCCl)c(=O)c1.
What is the InChIKey of 2-(2-chloroethyl)-5-methylpyridazin-3-one?
The InChIKey is PJDKSBVUABCMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-6-4-7(11)10(3-2-8)9-5-6/h4-5H,2-3H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-methylpyridazin-3-one?
2-(2-chloroethyl)-5-methylpyridazin-3-one has a molecular weight of 172.62 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 106548480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).