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

C12H10ClN3O3 — CID 104514293

IUPAC3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine
SMILESCc1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)nn1
InChIInChI=1S/C12H10ClN3O3/c1-8-6-10(16(17)18)3-4-11(8)19-7-9-2-5-12(13)15-14-9/h2-6H,7H2,1H3
InChIKeyKTCJYHFSQVAUEX-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.93
Rot. Bonds4

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

3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine (PubChem CID 104514293) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine.

Molecular Properties

Compound Name3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine
PubChem CID104514293
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine
SMILESCc1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)nn1
InChIInChI=1S/C12H10ClN3O3/c1-8-6-10(16(17)18)3-4-11(8)19-7-9-2-5-12(13)15-14-9/h2-6H,7H2,1H3
InChIKeyKTCJYHFSQVAUEX-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

3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine
CID 104514208
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
2-chloro-3-[(2-methyl-4-nitrophenoxy)methyl]pyridine
CID 113338052
3-chloro-6-(2-methyl-5-nitrophenoxy)pyridazine
CID 54915676
3,6-dichloro-2-[(2-methyl-5-nitrophenoxy)methyl]pyridine
CID 62886670
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-chloro-6-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine
CID 79243325
1-(2-chlorophenyl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766252
2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene
CID 5120254
2,6-dichloro-3-[(2-methoxy-5-nitrophenoxy)methyl]pyridine
CID 106994414
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine?
The IUPAC name of 3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine (CID 104514293) is 3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine.
What is the SMILES notation for 3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine?
The canonical SMILES for 3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine is Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)nn1.
What is the InChIKey of 3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine?
The InChIKey is KTCJYHFSQVAUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-8-6-10(16(17)18)3-4-11(8)19-7-9-2-5-12(13)15-14-9/h2-6H,7H2,1H3.
What are the key properties of 3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine?
3-chloro-6-[(2-methyl-4-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-[(2-methyl-4-nitrophenoxy)methyl]pyridazine is sourced from PubChem (CID 104514293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).