1,6-dihydroperylene-2,3,9,10-tetrone

C20H10O4 — CID 137441109

IUPAC1,6-dihydroperylene-2,3,9,10-tetrone
SMILESO=C1Cc2c3c(c4ccc(=O)c5c(=O)ccc2c4=5)CC=CC=3C1=O
InChIInChI=1S/C20H10O4/c21-14-6-4-10-9-2-1-3-12-17(9)13(8-16(23)20(12)24)11-5-7-15(22)19(14)18(10)11/h1,3-7H,2,8H2
InChIKeyNLOJTZJJAFOJBJ-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.40
Rot. Bonds

About 1,6-dihydroperylene-2,3,9,10-tetrone

1,6-dihydroperylene-2,3,9,10-tetrone (PubChem CID 137441109) has the molecular formula C20H10O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1,6-dihydroperylene-2,3,9,10-tetrone.

Molecular Properties

Compound Name1,6-dihydroperylene-2,3,9,10-tetrone
PubChem CID137441109
Molecular FormulaC20H10O4
Molecular Weight314.30 g/mol
Exact Mass314.06
IUPAC Name1,6-dihydroperylene-2,3,9,10-tetrone
SMILESO=C1Cc2c3c(c4ccc(=O)c5c(=O)ccc2c4=5)CC=CC=3C1=O
InChIInChI=1S/C20H10O4/c21-14-6-4-10-9-2-1-3-12-17(9)13(8-16(23)20(12)24)11-5-7-15(22)19(14)18(10)11/h1,3-7H,2,8H2
InChIKeyNLOJTZJJAFOJBJ-UHFFFAOYSA-N
XLogP0.40
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,6-dihydroperylene-2,3,9,10-tetrone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroperylene-2,3,9,10-tetrone?
The IUPAC name of 1,6-dihydroperylene-2,3,9,10-tetrone (CID 137441109) is 1,6-dihydroperylene-2,3,9,10-tetrone.
What is the SMILES notation for 1,6-dihydroperylene-2,3,9,10-tetrone?
The canonical SMILES for 1,6-dihydroperylene-2,3,9,10-tetrone is O=C1Cc2c3c(c4ccc(=O)c5c(=O)ccc2c4=5)CC=CC=3C1=O.
What is the InChIKey of 1,6-dihydroperylene-2,3,9,10-tetrone?
The InChIKey is NLOJTZJJAFOJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O4/c21-14-6-4-10-9-2-1-3-12-17(9)13(8-16(23)20(12)24)11-5-7-15(22)19(14)18(10)11/h1,3-7H,2,8H2.
What are the key properties of 1,6-dihydroperylene-2,3,9,10-tetrone?
1,6-dihydroperylene-2,3,9,10-tetrone has a molecular weight of 314.30 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroperylene-2,3,9,10-tetrone is sourced from PubChem (CID 137441109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).