(4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione

C15H22N2O2 — CID 869510

IUPAC(4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione
SMILESCC(C)=CCCC1=CC[C@@]2(C)C(=O)NNC(=O)[C@H]2C1
InChIInChI=1S/C15H22N2O2/c1-10(2)5-4-6-11-7-8-15(3)12(9-11)13(18)16-17-14(15)19/h5,7,12H,4,6,8-9H2,1-3H3,(H,16,18)(H,17,19)/t12-,15-/m1/s1
InChIKeyXRNVZQSECLHABA-IUODEOHRSA-N
MW262.35 g/mol
LogP2.24
Rot. Bonds3

About (4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione

(4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione (PubChem CID 869510) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name(4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione
PubChem CID869510
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione
SMILESCC(C)=CCCC1=CC[C@@]2(C)C(=O)NNC(=O)[C@H]2C1
InChIInChI=1S/C15H22N2O2/c1-10(2)5-4-6-11-7-8-15(3)12(9-11)13(18)16-17-14(15)19/h5,7,12H,4,6,8-9H2,1-3H3,(H,16,18)(H,17,19)/t12-,15-/m1/s1
InChIKeyXRNVZQSECLHABA-IUODEOHRSA-N
XLogP2.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.24
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,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione?
The IUPAC name of (4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione (CID 869510) is (4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione.
What is the SMILES notation for (4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione?
The canonical SMILES for (4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione is CC(C)=CCCC1=CC[C@@]2(C)C(=O)NNC(=O)[C@H]2C1.
What is the InChIKey of (4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione?
The InChIKey is XRNVZQSECLHABA-IUODEOHRSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10(2)5-4-6-11-7-8-15(3)12(9-11)13(18)16-17-14(15)19/h5,7,12H,4,6,8-9H2,1-3H3,(H,16,18)(H,17,19)/t12-,15-/m1/s1.
What are the key properties of (4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione?
(4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione has a molecular weight of 262.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-8a-methyl-6-(4-methylpent-3-enyl)-3,4a,5,8-tetrahydro-2H-phthalazine-1,4-dione is sourced from PubChem (CID 869510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).