4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

C15H15ClN2O2 — CID 11011737

IUPAC4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)C3CC=CCC23)cc1Cl
InChIInChI=1S/C15H15ClN2O2/c1-20-13-7-6-9(8-12(13)16)14-10-4-2-3-5-11(10)15(19)18-17-14/h2-3,6-8,10-11H,4-5H2,1H3,(H,18,19)
InChIKeyMGODEOQJXGJNKA-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.76
Rot. Bonds2

About 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (PubChem CID 11011737) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
PubChem CID11011737
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)C3CC=CCC23)cc1Cl
InChIInChI=1S/C15H15ClN2O2/c1-20-13-7-6-9(8-12(13)16)14-10-4-2-3-5-11(10)15(19)18-17-14/h2-3,6-8,10-11H,4-5H2,1H3,(H,18,19)
InChIKeyMGODEOQJXGJNKA-UHFFFAOYSA-N
XLogP2.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (CID 11011737) is 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The InChIKey is MGODEOQJXGJNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-20-13-7-6-9(8-12(13)16)14-10-4-2-3-5-11(10)15(19)18-17-14/h2-3,6-8,10-11H,4-5H2,1H3,(H,18,19).
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one has a molecular weight of 290.75 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 11011737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).