4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one

C16H16N4O2 — CID 154752541

IUPAC4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2nnc(C3CC3(C)C)o2)c2ccccc2c1=O
InChIInChI=1S/C16H16N4O2/c1-16(2)8-11(16)13-17-18-14(22-13)12-9-6-4-5-7-10(9)15(21)20(3)19-12/h4-7,11H,8H2,1-3H3
InChIKeyHNDHMAPQNXTAMV-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.50
Rot. Bonds2

About 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one

4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one (PubChem CID 154752541) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one
PubChem CID154752541
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2nnc(C3CC3(C)C)o2)c2ccccc2c1=O
InChIInChI=1S/C16H16N4O2/c1-16(2)8-11(16)13-17-18-14(22-13)12-9-6-4-5-7-10(9)15(21)20(3)19-12/h4-7,11H,8H2,1-3H3
InChIKeyHNDHMAPQNXTAMV-UHFFFAOYSA-N
XLogP2.50
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one (CID 154752541) is 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one is Cn1nc(-c2nnc(C3CC3(C)C)o2)c2ccccc2c1=O.
What is the InChIKey of 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one?
The InChIKey is HNDHMAPQNXTAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-16(2)8-11(16)13-17-18-14(22-13)12-9-6-4-5-7-10(9)15(21)20(3)19-12/h4-7,11H,8H2,1-3H3.
What are the key properties of 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one?
4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one has a molecular weight of 296.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphthalazin-1-one is sourced from PubChem (CID 154752541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).