(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione

C10H16N2O2 — CID 131855842

IUPAC(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
SMILESCN1C(=O)[C@H]2CCCC[C@@H]2C(=O)N1C
InChIInChI=1S/C10H16N2O2/c1-11-9(13)7-5-3-4-6-8(7)10(14)12(11)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyUGBVGCKMXQOEBA-YUMQZZPRSA-N
MW196.25 g/mol
LogP0.64
Rot. Bonds

About (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione

(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione (PubChem CID 131855842) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione.

Molecular Properties

Compound Name(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
PubChem CID131855842
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
SMILESCN1C(=O)[C@H]2CCCC[C@@H]2C(=O)N1C
InChIInChI=1S/C10H16N2O2/c1-11-9(13)7-5-3-4-6-8(7)10(14)12(11)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyUGBVGCKMXQOEBA-YUMQZZPRSA-N
XLogP0.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione?
The IUPAC name of (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione (CID 131855842) is (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione.
What is the SMILES notation for (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione?
The canonical SMILES for (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione is CN1C(=O)[C@H]2CCCC[C@@H]2C(=O)N1C.
What is the InChIKey of (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione?
The InChIKey is UGBVGCKMXQOEBA-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-11-9(13)7-5-3-4-6-8(7)10(14)12(11)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione?
(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione has a molecular weight of 196.25 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione is sourced from PubChem (CID 131855842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).