3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine

C12H10ClN3O3 — CID 104514208

IUPAC3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine
SMILESCc1ccc(OCc2ccc(Cl)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3/c1-8-2-4-11(10(6-8)16(17)18)19-7-9-3-5-12(13)15-14-9/h2-6H,7H2,1H3
InChIKeyLJHYWZBUWYGCIY-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.93
Rot. Bonds4

About 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine

3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine (PubChem CID 104514208) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine.

Molecular Properties

Compound Name3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine
PubChem CID104514208
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine
SMILESCc1ccc(OCc2ccc(Cl)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3/c1-8-2-4-11(10(6-8)16(17)18)19-7-9-3-5-12(13)15-14-9/h2-6H,7H2,1H3
InChIKeyLJHYWZBUWYGCIY-UHFFFAOYSA-N
XLogP2.93
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine
CID 79245156
3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine
CID 104514293
3-chloro-6-[(2-methoxy-4-methylphenoxy)methyl]pyridazine
CID 113421381
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
3-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-6-chloropyridazine
CID 104514186
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 38931160
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine?
The IUPAC name of 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine (CID 104514208) is 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine.
What is the SMILES notation for 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine?
The canonical SMILES for 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine is Cc1ccc(OCc2ccc(Cl)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine?
The InChIKey is LJHYWZBUWYGCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-8-2-4-11(10(6-8)16(17)18)19-7-9-3-5-12(13)15-14-9/h2-6H,7H2,1H3.
What are the key properties of 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine?
3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine has a molecular weight of 279.68 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine is sourced from PubChem (CID 104514208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).