(5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate

C12H8O5 — CID 142025750

IUPAC(5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate
SMILESO=C(O)OC1=CC(=O)C(=O)c2ccccc2C1
InChIInChI=1S/C12H8O5/c13-10-6-8(17-12(15)16)5-7-3-1-2-4-9(7)11(10)14/h1-4,6H,5H2,(H,15,16)
InChIKeyOCCCXSQZVZXREK-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.57
Rot. Bonds1

About (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate

(5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate (PubChem CID 142025750) has the molecular formula C12H8O5 and a molecular weight of 232.19 g/mol. Its IUPAC name is (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate
PubChem CID142025750
Molecular FormulaC12H8O5
Molecular Weight232.19 g/mol
Exact Mass232.04
IUPAC Name(5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate
SMILESO=C(O)OC1=CC(=O)C(=O)c2ccccc2C1
InChIInChI=1S/C12H8O5/c13-10-6-8(17-12(15)16)5-7-3-1-2-4-9(7)11(10)14/h1-4,6H,5H2,(H,15,16)
InChIKeyOCCCXSQZVZXREK-UHFFFAOYSA-N
XLogP1.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
10H-anthracen-9-one;ethane;methanol
CID 90976205
10H-anthracen-9-one;fluoren-9-one
CID 67642372
(E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid
CID 71022612
10H-anthracen-9-one;(E)-1,3-diphenylprop-2-en-1-one
CID 158511219
10-oxo-9H-anthracene-1,2,3,4-tetracarboxylic acid
CID 19860324
acetic acid;azane;9H-fluorene
CID 174966259
2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid
CID 142672632
2,3-ditert-butyl-10H-anthracen-9-one
CID 58769690
(3-oxoindol-2-yl) hydrogen carbonate
CID 70554420
1,2,3,4-tetrahydroxy-10H-anthracen-9-one
CID 91457355
bis(9H-fluorene);bis(prop-2-enoic acid)
CID 175756220

Frequently Asked Questions

What is the IUPAC name of (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate?
The IUPAC name of (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate (CID 142025750) is (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate.
What is the SMILES notation for (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate?
The canonical SMILES for (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate is O=C(O)OC1=CC(=O)C(=O)c2ccccc2C1.
What is the InChIKey of (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate?
The InChIKey is OCCCXSQZVZXREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O5/c13-10-6-8(17-12(15)16)5-7-3-1-2-4-9(7)11(10)14/h1-4,6H,5H2,(H,15,16).
What are the key properties of (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate?
(5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate has a molecular weight of 232.19 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate is sourced from PubChem (CID 142025750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).