3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione

C15H16N2O2 — CID 102450591

IUPAC3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione
SMILESC[C@@H]1C=C[C@@H](n2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-15(19)13-5-3-2-4-12(13)14(18)16-17/h2-6,8,10-11H,7,9H2,1H3,(H,16,18)/t10-,11-/m1/s1
InChIKeyNNAKXJRBKAUAJT-GHMZBOCLSA-N
MW256.31 g/mol
LogP2.22
Rot. Bonds1

About 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione

3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione (PubChem CID 102450591) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione
PubChem CID102450591
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione
SMILESC[C@@H]1C=C[C@@H](n2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-15(19)13-5-3-2-4-12(13)14(18)16-17/h2-6,8,10-11H,7,9H2,1H3,(H,16,18)/t10-,11-/m1/s1
InChIKeyNNAKXJRBKAUAJT-GHMZBOCLSA-N
XLogP2.22
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione (CID 102450591) is 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione is C[C@@H]1C=C[C@@H](n2[nH]c(=O)c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione?
The InChIKey is NNAKXJRBKAUAJT-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-15(19)13-5-3-2-4-12(13)14(18)16-17/h2-6,8,10-11H,7,9H2,1H3,(H,16,18)/t10-,11-/m1/s1.
What are the key properties of 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione?
3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione has a molecular weight of 256.31 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-4-methylcyclohex-2-en-1-yl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 102450591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).