4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole

C9H7Cl2N3O — CID 146272702

IUPAC4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2ccc(Cl)nn2)c1CCl
InChIInChI=1S/C9H7Cl2N3O/c1-5-6(4-10)9(14-15-5)7-2-3-8(11)13-12-7/h2-3H,4H2,1H3
InChIKeyKTNPHPWYBCSYAP-UHFFFAOYSA-N
MW244.08 g/mol
LogP2.83
Rot. Bonds2

About 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole

4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole (PubChem CID 146272702) has the molecular formula C9H7Cl2N3O and a molecular weight of 244.08 g/mol. Its IUPAC name is 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole
PubChem CID146272702
Molecular FormulaC9H7Cl2N3O
Molecular Weight244.08 g/mol
Exact Mass243.00
IUPAC Name4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2ccc(Cl)nn2)c1CCl
InChIInChI=1S/C9H7Cl2N3O/c1-5-6(4-10)9(14-15-5)7-2-3-8(11)13-12-7/h2-3H,4H2,1H3
InChIKeyKTNPHPWYBCSYAP-UHFFFAOYSA-N
XLogP2.83
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 52.83
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

4-(chloromethyl)-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole
CID 146272852
4-(chloromethyl)-5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazole
CID 146272646
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
CID 22500933
[5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazol-4-yl]methanol
CID 82128657
[5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazol-4-yl]methanamine
CID 82128528
4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole
CID 86591497
[3-(3-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanamine
CID 82127944
2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]acetic acid
CID 174641906
4-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazole
CID 2776147
[5-methyl-3-(4-methylphenyl)-1,2-oxazol-4-yl]methanamine;hydrochloride
CID 82019192
4-[(6-chloro-5-methylpyridazin-3-yl)oxymethyl]-5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazole
CID 134588395
[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol
CID 22221056

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole?
The IUPAC name of 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole (CID 146272702) is 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole?
The canonical SMILES for 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole is Cc1onc(-c2ccc(Cl)nn2)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole?
The InChIKey is KTNPHPWYBCSYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O/c1-5-6(4-10)9(14-15-5)7-2-3-8(11)13-12-7/h2-3H,4H2,1H3.
What are the key properties of 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole?
4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole has a molecular weight of 244.08 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-(6-chloropyridazin-3-yl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 146272702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).