(4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione

C14H20N2O2 — CID 780050

IUPAC(4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione
SMILESCC1(C)CCCC2=C1C[C@@H]1C(=O)NNC(=O)[C@H]1C2
InChIInChI=1S/C14H20N2O2/c1-14(2)5-3-4-8-6-9-10(7-11(8)14)13(18)16-15-12(9)17/h9-10H,3-7H2,1-2H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1
InChIKeyBABIJJWXNCRSSX-UWVGGRQHSA-N
MW248.33 g/mol
LogP1.68
Rot. Bonds

About (4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione

(4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione (PubChem CID 780050) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione.

Molecular Properties

Compound Name(4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione
PubChem CID780050
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione
SMILESCC1(C)CCCC2=C1C[C@@H]1C(=O)NNC(=O)[C@H]1C2
InChIInChI=1S/C14H20N2O2/c1-14(2)5-3-4-8-6-9-10(7-11(8)14)13(18)16-15-12(9)17/h9-10H,3-7H2,1-2H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1
InChIKeyBABIJJWXNCRSSX-UWVGGRQHSA-N
XLogP1.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.68
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,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione?
The IUPAC name of (4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione (CID 780050) is (4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione.
What is the SMILES notation for (4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione?
The canonical SMILES for (4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione is CC1(C)CCCC2=C1C[C@@H]1C(=O)NNC(=O)[C@H]1C2.
What is the InChIKey of (4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione?
The InChIKey is BABIJJWXNCRSSX-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2)5-3-4-8-6-9-10(7-11(8)14)13(18)16-15-12(9)17/h9-10H,3-7H2,1-2H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1.
What are the key properties of (4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione?
(4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione has a molecular weight of 248.33 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione is sourced from PubChem (CID 780050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).