4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine

C16H12Cl2N2O — CID 86612230

IUPAC4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine
SMILESCOc1ccc2c(-c3ccc(CCl)cc3)nnc(Cl)c2c1
InChIInChI=1S/C16H12Cl2N2O/c1-21-12-6-7-13-14(8-12)16(18)20-19-15(13)11-4-2-10(9-17)3-5-11/h2-8H,9H2,1H3
InChIKeyCMSRMTKLOKEIBB-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.70
Rot. Bonds3

About 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine

4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine (PubChem CID 86612230) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine.

Molecular Properties

Compound Name4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine
PubChem CID86612230
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine
SMILESCOc1ccc2c(-c3ccc(CCl)cc3)nnc(Cl)c2c1
InChIInChI=1S/C16H12Cl2N2O/c1-21-12-6-7-13-14(8-12)16(18)20-19-15(13)11-4-2-10(9-17)3-5-11/h2-8H,9H2,1H3
InChIKeyCMSRMTKLOKEIBB-UHFFFAOYSA-N
XLogP4.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine?
The IUPAC name of 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine (CID 86612230) is 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine.
What is the SMILES notation for 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine?
The canonical SMILES for 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine is COc1ccc2c(-c3ccc(CCl)cc3)nnc(Cl)c2c1.
What is the InChIKey of 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine?
The InChIKey is CMSRMTKLOKEIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c1-21-12-6-7-13-14(8-12)16(18)20-19-15(13)11-4-2-10(9-17)3-5-11/h2-8H,9H2,1H3.
What are the key properties of 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine?
4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine has a molecular weight of 319.19 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine is sourced from PubChem (CID 86612230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).