3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione

C16H14N2O2 — CID 166188406

IUPAC3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione
SMILESCc1cc(C)cc(-n2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C16H14N2O2/c1-10-7-11(2)9-12(8-10)18-16(20)14-6-4-3-5-13(14)15(19)17-18/h3-9H,1-2H3,(H,17,19)
InChIKeyJMANOVJZPAISKC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.30
Rot. Bonds1

About 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione

3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione (PubChem CID 166188406) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione
PubChem CID166188406
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione
SMILESCc1cc(C)cc(-n2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C16H14N2O2/c1-10-7-11(2)9-12(8-10)18-16(20)14-6-4-3-5-13(14)15(19)17-18/h3-9H,1-2H3,(H,17,19)
InChIKeyJMANOVJZPAISKC-UHFFFAOYSA-N
XLogP2.30
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione?
The IUPAC name of 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione (CID 166188406) is 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione is Cc1cc(C)cc(-n2[nH]c(=O)c3ccccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione?
The InChIKey is JMANOVJZPAISKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-10-7-11(2)9-12(8-10)18-16(20)14-6-4-3-5-13(14)15(19)17-18/h3-9H,1-2H3,(H,17,19).
What are the key properties of 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione?
3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione has a molecular weight of 266.30 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione is sourced from PubChem (CID 166188406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).