3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine

C14H12ClN3O3 — CID 71398329

IUPAC3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine
SMILESC=CCc1cc(C)cc([N+](=O)[O-])c1Oc1ccc(Cl)nn1
InChIInChI=1S/C14H12ClN3O3/c1-3-4-10-7-9(2)8-11(18(19)20)14(10)21-13-6-5-12(15)16-17-13/h3,5-8H,1,4H2,2H3
InChIKeyXCSWWOPASQIWHF-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.87
Rot. Bonds5

About 3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine

3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine (PubChem CID 71398329) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine.

Molecular Properties

Compound Name3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine
PubChem CID71398329
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine
SMILESC=CCc1cc(C)cc([N+](=O)[O-])c1Oc1ccc(Cl)nn1
InChIInChI=1S/C14H12ClN3O3/c1-3-4-10-7-9(2)8-11(18(19)20)14(10)21-13-6-5-12(15)16-17-13/h3,5-8H,1,4H2,2H3
InChIKeyXCSWWOPASQIWHF-UHFFFAOYSA-N
XLogP3.87
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine?
The IUPAC name of 3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine (CID 71398329) is 3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine.
What is the SMILES notation for 3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine?
The canonical SMILES for 3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine is C=CCc1cc(C)cc([N+](=O)[O-])c1Oc1ccc(Cl)nn1.
What is the InChIKey of 3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine?
The InChIKey is XCSWWOPASQIWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-3-4-10-7-9(2)8-11(18(19)20)14(10)21-13-6-5-12(15)16-17-13/h3,5-8H,1,4H2,2H3.
What are the key properties of 3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine?
3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine has a molecular weight of 305.72 g/mol, XLogP of 3.87, 5 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-nitro-6-prop-2-enylphenoxy)pyridazine is sourced from PubChem (CID 71398329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).