(4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione

C14H20N2O2 — CID 7114598

IUPAC(4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
SMILESCC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2C(=O)NNC(=O)[C@H]12
InChIInChI=1S/C14H20N2O2/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(18)16-15-13(11)17/h5-6,9-12H,1-4H3,(H,15,17)(H,16,18)/t9-,10+,11-,12+/m0/s1
InChIKeyAGFYVJCJRQPJIS-WHOHXGKFSA-N
MW248.33 g/mol
LogP1.56
Rot. Bonds1

About (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione

(4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione (PubChem CID 7114598) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione.

Molecular Properties

Compound Name(4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
PubChem CID7114598
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
SMILESCC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2C(=O)NNC(=O)[C@H]12
InChIInChI=1S/C14H20N2O2/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(18)16-15-13(11)17/h5-6,9-12H,1-4H3,(H,15,17)(H,16,18)/t9-,10+,11-,12+/m0/s1
InChIKeyAGFYVJCJRQPJIS-WHOHXGKFSA-N
XLogP1.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
The IUPAC name of (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione (CID 7114598) is (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione.
What is the SMILES notation for (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
The canonical SMILES for (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione is CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2C(=O)NNC(=O)[C@H]12.
What is the InChIKey of (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
The InChIKey is AGFYVJCJRQPJIS-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(18)16-15-13(11)17/h5-6,9-12H,1-4H3,(H,15,17)(H,16,18)/t9-,10+,11-,12+/m0/s1.
What are the key properties of (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
(4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione has a molecular weight of 248.33 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione is sourced from PubChem (CID 7114598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).