1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine

C16H19ClN2O — CID 64730462

IUPAC1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine
SMILESCC1CC(C)CC(Oc2nnc(Cl)c3ccccc23)C1
InChIInChI=1S/C16H19ClN2O/c1-10-7-11(2)9-12(8-10)20-16-14-6-4-3-5-13(14)15(17)18-19-16/h3-6,10-12H,7-9H2,1-2H3
InChIKeyOKZVBCBTVYKGRV-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.49
Rot. Bonds2

About 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine

1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine (PubChem CID 64730462) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine.

Molecular Properties

Compound Name1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine
PubChem CID64730462
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine
SMILESCC1CC(C)CC(Oc2nnc(Cl)c3ccccc23)C1
InChIInChI=1S/C16H19ClN2O/c1-10-7-11(2)9-12(8-10)20-16-14-6-4-3-5-13(14)15(17)18-19-16/h3-6,10-12H,7-9H2,1-2H3
InChIKeyOKZVBCBTVYKGRV-UHFFFAOYSA-N
XLogP4.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine?
The IUPAC name of 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine (CID 64730462) is 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine.
What is the SMILES notation for 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine?
The canonical SMILES for 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine is CC1CC(C)CC(Oc2nnc(Cl)c3ccccc23)C1.
What is the InChIKey of 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine?
The InChIKey is OKZVBCBTVYKGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-10-7-11(2)9-12(8-10)20-16-14-6-4-3-5-13(14)15(17)18-19-16/h3-6,10-12H,7-9H2,1-2H3.
What are the key properties of 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine?
1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine has a molecular weight of 290.79 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine is sourced from PubChem (CID 64730462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).