anthracene-9,10-dione;hydrate;hydrochloride

C14H11ClO3 — CID 177309925

IUPACanthracene-9,10-dione;hydrate;hydrochloride
SMILESCl.O.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C14H8O2.ClH.H2O/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;;/h1-8H;1H;1H2
InChIKeyDSFOHBBRLVXVCL-UHFFFAOYSA-N
MW262.69 g/mol
LogP2.06
Rot. Bonds

About anthracene-9,10-dione;hydrate;hydrochloride

anthracene-9,10-dione;hydrate;hydrochloride (PubChem CID 177309925) has the molecular formula C14H11ClO3 and a molecular weight of 262.69 g/mol. Its IUPAC name is anthracene-9,10-dione;hydrate;hydrochloride.

Molecular Properties

Compound Nameanthracene-9,10-dione;hydrate;hydrochloride
PubChem CID177309925
Molecular FormulaC14H11ClO3
Molecular Weight262.69 g/mol
Exact Mass262.04
IUPAC Nameanthracene-9,10-dione;hydrate;hydrochloride
SMILESCl.O.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C14H8O2.ClH.H2O/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;;/h1-8H;1H;1H2
InChIKeyDSFOHBBRLVXVCL-UHFFFAOYSA-N
XLogP2.06
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;hydrate;hydrochloride?
The IUPAC name of anthracene-9,10-dione;hydrate;hydrochloride (CID 177309925) is anthracene-9,10-dione;hydrate;hydrochloride.
What is the SMILES notation for anthracene-9,10-dione;hydrate;hydrochloride?
The canonical SMILES for anthracene-9,10-dione;hydrate;hydrochloride is Cl.O.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;hydrate;hydrochloride?
The InChIKey is DSFOHBBRLVXVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.ClH.H2O/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;;/h1-8H;1H;1H2.
What are the key properties of anthracene-9,10-dione;hydrate;hydrochloride?
anthracene-9,10-dione;hydrate;hydrochloride has a molecular weight of 262.69 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;hydrate;hydrochloride is sourced from PubChem (CID 177309925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).