pyrene-4,5,9,10-tetrol

C16H10O4 — CID 144772301

IUPACpyrene-4,5,9,10-tetrol
SMILESOc1c(O)c2cccc3c(O)c(O)c4cccc1c4c23
InChIInChI=1S/C16H10O4/c17-13-7-3-1-4-8-11(7)12-9(15(13)19)5-2-6-10(12)16(20)14(8)18/h1-6,17-20H
InChIKeyXLGMIYBNAPZXCM-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.41
Rot. Bonds

About pyrene-4,5,9,10-tetrol

pyrene-4,5,9,10-tetrol (PubChem CID 144772301) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is pyrene-4,5,9,10-tetrol.

Molecular Properties

Compound Namepyrene-4,5,9,10-tetrol
PubChem CID144772301
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Namepyrene-4,5,9,10-tetrol
SMILESOc1c(O)c2cccc3c(O)c(O)c4cccc1c4c23
InChIInChI=1S/C16H10O4/c17-13-7-3-1-4-8-11(7)12-9(15(13)19)5-2-6-10(12)16(20)14(8)18/h1-6,17-20H
InChIKeyXLGMIYBNAPZXCM-UHFFFAOYSA-N
XLogP3.41
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.41
H-Bond Donors ≤ 54
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

anthracene-1,5,9,10-tetrol
CID 71371518
anthracene-1,4,5,9,10-pentol
CID 14166820
tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene-15,16-diol
CID 123414874
5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid
CID 176912348
4,5-dihydroxypyrene-1,2-dione
CID 137225199
2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid
CID 130295390
2,3-dimethoxy-5-methylnaphthalene-1,4-diol
CID 21399669
tetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3,5,10-triol
CID 123144180
nonacyclo[20.6.4.02,7.08,30.09,14.015,31.016,21.023,28.029,32]dotriaconta-1(29),2,4,6,8(30),9,11,13,15(31),16,18,20,22(32),23,25,27-hexadecaene
CID 102166669
benzene-1,2,3-triol
CID 87074018
9,10-dihydroxyanthracene-1-diazonium
CID 90949542
benzene-1,2-diol;perylene
CID 175494116

Frequently Asked Questions

What is the IUPAC name of pyrene-4,5,9,10-tetrol?
The IUPAC name of pyrene-4,5,9,10-tetrol (CID 144772301) is pyrene-4,5,9,10-tetrol.
What is the SMILES notation for pyrene-4,5,9,10-tetrol?
The canonical SMILES for pyrene-4,5,9,10-tetrol is Oc1c(O)c2cccc3c(O)c(O)c4cccc1c4c23.
What is the InChIKey of pyrene-4,5,9,10-tetrol?
The InChIKey is XLGMIYBNAPZXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c17-13-7-3-1-4-8-11(7)12-9(15(13)19)5-2-6-10(12)16(20)14(8)18/h1-6,17-20H.
What are the key properties of pyrene-4,5,9,10-tetrol?
pyrene-4,5,9,10-tetrol has a molecular weight of 266.25 g/mol, XLogP of 3.41, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-4,5,9,10-tetrol is sourced from PubChem (CID 144772301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).