4,5-dihydroxypyrene-1,2-dione

C16H8O4 — CID 137225199

IUPAC4,5-dihydroxypyrene-1,2-dione
SMILESO=c1cc2c(O)c(O)c3cccc4ccc(c1=O)c2c43
InChIInChI=1S/C16H8O4/c17-11-6-10-13-9(14(11)18)5-4-7-2-1-3-8(12(7)13)15(19)16(10)20/h1-6,19-20H
InChIKeyOFKXXSATORKDDU-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.15
Rot. Bonds

About 4,5-dihydroxypyrene-1,2-dione

4,5-dihydroxypyrene-1,2-dione (PubChem CID 137225199) has the molecular formula C16H8O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4,5-dihydroxypyrene-1,2-dione.

Molecular Properties

Compound Name4,5-dihydroxypyrene-1,2-dione
PubChem CID137225199
Molecular FormulaC16H8O4
Molecular Weight264.24 g/mol
Exact Mass264.04
IUPAC Name4,5-dihydroxypyrene-1,2-dione
SMILESO=c1cc2c(O)c(O)c3cccc4ccc(c1=O)c2c43
InChIInChI=1S/C16H8O4/c17-11-6-10-13-9(14(11)18)5-4-7-2-1-3-8(12(7)13)15(19)16(10)20/h1-6,19-20H
InChIKeyOFKXXSATORKDDU-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
CID 139077179
pyrene-4,5,9,10-tetrol
CID 144772301
nonacyclo[17.11.1.14,8.02,17.03,14.05,30.020,25.027,31.012,32]dotriaconta-1(30),2(17),3(14),4,6,8(32),9,11,15,18,20,22,24,27(31),28-pentadecaene-13,26-dione
CID 4616247
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
CID 126662128
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one
CID 13349667
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one
CID 23692
4-(4,5-dioxopyren-1-yl)butanoic acid
CID 174341530
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxypyrene-1,2-dione?
The IUPAC name of 4,5-dihydroxypyrene-1,2-dione (CID 137225199) is 4,5-dihydroxypyrene-1,2-dione.
What is the SMILES notation for 4,5-dihydroxypyrene-1,2-dione?
The canonical SMILES for 4,5-dihydroxypyrene-1,2-dione is O=c1cc2c(O)c(O)c3cccc4ccc(c1=O)c2c43.
What is the InChIKey of 4,5-dihydroxypyrene-1,2-dione?
The InChIKey is OFKXXSATORKDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O4/c17-11-6-10-13-9(14(11)18)5-4-7-2-1-3-8(12(7)13)15(19)16(10)20/h1-6,19-20H.
What are the key properties of 4,5-dihydroxypyrene-1,2-dione?
4,5-dihydroxypyrene-1,2-dione has a molecular weight of 264.24 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxypyrene-1,2-dione is sourced from PubChem (CID 137225199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).