2-heptyl-4,6-dihydroxyisoindole-1,3-dione

C15H19NO4 — CID 132502949

IUPAC2-heptyl-4,6-dihydroxyisoindole-1,3-dione
SMILESCCCCCCCN1C(=O)c2cc(O)cc(O)c2C1=O
InChIInChI=1S/C15H19NO4/c1-2-3-4-5-6-7-16-14(19)11-8-10(17)9-12(18)13(11)15(16)20/h8-9,17-18H,2-7H2,1H3
InChIKeyMEQDPTUKAHKORV-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.66
Rot. Bonds6

About 2-heptyl-4,6-dihydroxyisoindole-1,3-dione

2-heptyl-4,6-dihydroxyisoindole-1,3-dione (PubChem CID 132502949) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-heptyl-4,6-dihydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-heptyl-4,6-dihydroxyisoindole-1,3-dione
PubChem CID132502949
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-heptyl-4,6-dihydroxyisoindole-1,3-dione
SMILESCCCCCCCN1C(=O)c2cc(O)cc(O)c2C1=O
InChIInChI=1S/C15H19NO4/c1-2-3-4-5-6-7-16-14(19)11-8-10(17)9-12(18)13(11)15(16)20/h8-9,17-18H,2-7H2,1H3
InChIKeyMEQDPTUKAHKORV-UHFFFAOYSA-N
XLogP2.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-heptyl-4,6-dihydroxyisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 71623604
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 134957016
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
11,14,22,26-tetrachloro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 91024959
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-decylisoindole-1,3-dione
CID 132514130
2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 44549418
5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-dodecyl-4-phenylisoindole-1,3-dione
CID 70429574
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4,6-dihydroxyisoindole-1,3-dione?
The IUPAC name of 2-heptyl-4,6-dihydroxyisoindole-1,3-dione (CID 132502949) is 2-heptyl-4,6-dihydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-heptyl-4,6-dihydroxyisoindole-1,3-dione?
The canonical SMILES for 2-heptyl-4,6-dihydroxyisoindole-1,3-dione is CCCCCCCN1C(=O)c2cc(O)cc(O)c2C1=O.
What is the InChIKey of 2-heptyl-4,6-dihydroxyisoindole-1,3-dione?
The InChIKey is MEQDPTUKAHKORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-3-4-5-6-7-16-14(19)11-8-10(17)9-12(18)13(11)15(16)20/h8-9,17-18H,2-7H2,1H3.
What are the key properties of 2-heptyl-4,6-dihydroxyisoindole-1,3-dione?
2-heptyl-4,6-dihydroxyisoindole-1,3-dione has a molecular weight of 277.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4,6-dihydroxyisoindole-1,3-dione is sourced from PubChem (CID 132502949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).