(6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate

C11H8O5 — CID 19781384

IUPAC(6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1ccc2cc(O)c(O)cc2c1
InChIInChI=1S/C11H8O5/c12-9-4-6-1-2-8(16-11(14)15)3-7(6)5-10(9)13/h1-5,12-13H,(H,14,15)
InChIKeyCMLDXOIWBSCADR-UHFFFAOYSA-N
MW220.18 g/mol
LogP2.31
Rot. Bonds1

About (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate

(6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate (PubChem CID 19781384) has the molecular formula C11H8O5 and a molecular weight of 220.18 g/mol. Its IUPAC name is (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate
PubChem CID19781384
Molecular FormulaC11H8O5
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name(6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1ccc2cc(O)c(O)cc2c1
InChIInChI=1S/C11H8O5/c12-9-4-6-1-2-8(16-11(14)15)3-7(6)5-10(9)13/h1-5,12-13H,(H,14,15)
InChIKeyCMLDXOIWBSCADR-UHFFFAOYSA-N
XLogP2.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 52.31
H-Bond Donors ≤ 53
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': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate?
The IUPAC name of (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate (CID 19781384) is (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate.
What is the SMILES notation for (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate?
The canonical SMILES for (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate is O=C(O)Oc1ccc2cc(O)c(O)cc2c1.
What is the InChIKey of (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate?
The InChIKey is CMLDXOIWBSCADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5/c12-9-4-6-1-2-8(16-11(14)15)3-7(6)5-10(9)13/h1-5,12-13H,(H,14,15).
What are the key properties of (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate?
(6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate has a molecular weight of 220.18 g/mol, XLogP of 2.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate is sourced from PubChem (CID 19781384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).