5-octyl-2,3-dihydrophthalazine-1,4-dione

C16H22N2O2 — CID 102273443

IUPAC5-octyl-2,3-dihydrophthalazine-1,4-dione
SMILESCCCCCCCCc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C16H22N2O2/c1-2-3-4-5-6-7-9-12-10-8-11-13-14(12)16(20)18-17-15(13)19/h8,10-11H,2-7,9H2,1H3,(H,17,19)(H,18,20)
InChIKeyOULSSFZOGWOHSN-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.12
Rot. Bonds7

About 5-octyl-2,3-dihydrophthalazine-1,4-dione

5-octyl-2,3-dihydrophthalazine-1,4-dione (PubChem CID 102273443) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-octyl-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-octyl-2,3-dihydrophthalazine-1,4-dione
PubChem CID102273443
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-octyl-2,3-dihydrophthalazine-1,4-dione
SMILESCCCCCCCCc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C16H22N2O2/c1-2-3-4-5-6-7-9-12-10-8-11-13-14(12)16(20)18-17-15(13)19/h8,10-11H,2-7,9H2,1H3,(H,17,19)(H,18,20)
InChIKeyOULSSFZOGWOHSN-UHFFFAOYSA-N
XLogP3.12
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 69239065
4-ethyl-1,5-dipentylnaphthalene
CID 90697444
4-propyl-1,2-dihydroindazol-3-one
CID 175336398
5-(dipentylamino)-2,3-dihydrophthalazine-1,4-dione
CID 10403545
3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
CID 159324779
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
1-bromo-4,5-dioctylnaphthalene
CID 174490100
1-tetradecylnaphthalene
CID 14402128
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
3-nonyl-1H-pyridin-2-one
CID 91411158
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-octyl-2,3-dihydrophthalazine-1,4-dione (CID 102273443) is 5-octyl-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-octyl-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-octyl-2,3-dihydrophthalazine-1,4-dione is CCCCCCCCc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of 5-octyl-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is OULSSFZOGWOHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-3-4-5-6-7-9-12-10-8-11-13-14(12)16(20)18-17-15(13)19/h8,10-11H,2-7,9H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 5-octyl-2,3-dihydrophthalazine-1,4-dione?
5-octyl-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 274.36 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 102273443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).