phenanthrene-1,2-dione;hydrate

C14H10O3 — CID 175517236

IUPACphenanthrene-1,2-dione;hydrate
SMILESO.O=C1C=Cc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C14H8O2.H2O/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16;/h1-8H;1H2
InChIKeyZTMSTEYUJORBLK-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.79
Rot. Bonds

About phenanthrene-1,2-dione;hydrate

phenanthrene-1,2-dione;hydrate (PubChem CID 175517236) has the molecular formula C14H10O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is phenanthrene-1,2-dione;hydrate.

Molecular Properties

Compound Namephenanthrene-1,2-dione;hydrate
PubChem CID175517236
Molecular FormulaC14H10O3
Molecular Weight226.23 g/mol
Exact Mass226.06
IUPAC Namephenanthrene-1,2-dione;hydrate
SMILESO.O=C1C=Cc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C14H8O2.H2O/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16;/h1-8H;1H2
InChIKeyZTMSTEYUJORBLK-UHFFFAOYSA-N
XLogP1.79
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenanthrene-1,2-dione;hydrate?
The IUPAC name of phenanthrene-1,2-dione;hydrate (CID 175517236) is phenanthrene-1,2-dione;hydrate.
What is the SMILES notation for phenanthrene-1,2-dione;hydrate?
The canonical SMILES for phenanthrene-1,2-dione;hydrate is O.O=C1C=Cc2c(ccc3ccccc23)C1=O.
What is the InChIKey of phenanthrene-1,2-dione;hydrate?
The InChIKey is ZTMSTEYUJORBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.H2O/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16;/h1-8H;1H2.
What are the key properties of phenanthrene-1,2-dione;hydrate?
phenanthrene-1,2-dione;hydrate has a molecular weight of 226.23 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthrene-1,2-dione;hydrate is sourced from PubChem (CID 175517236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).