(4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate

C12H8O5 — CID 88726898

IUPAC(4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate
SMILESO=Cc1c(O)c(OC(=O)O)cc2ccccc12
InChIInChI=1S/C12H8O5/c13-6-9-8-4-2-1-3-7(8)5-10(11(9)14)17-12(15)16/h1-6,14H,(H,15,16)
InChIKeyKTVTYQQMNCRRGA-UHFFFAOYSA-N
MW232.19 g/mol
LogP2.41
Rot. Bonds2

About (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate

(4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate (PubChem CID 88726898) has the molecular formula C12H8O5 and a molecular weight of 232.19 g/mol. Its IUPAC name is (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate
PubChem CID88726898
Molecular FormulaC12H8O5
Molecular Weight232.19 g/mol
Exact Mass232.04
IUPAC Name(4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate
SMILESO=Cc1c(O)c(OC(=O)O)cc2ccccc12
InChIInChI=1S/C12H8O5/c13-6-9-8-4-2-1-3-7(8)5-10(11(9)14)17-12(15)16/h1-6,14H,(H,15,16)
InChIKeyKTVTYQQMNCRRGA-UHFFFAOYSA-N
XLogP2.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate?
The IUPAC name of (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate (CID 88726898) is (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate.
What is the SMILES notation for (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate?
The canonical SMILES for (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate is O=Cc1c(O)c(OC(=O)O)cc2ccccc12.
What is the InChIKey of (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate?
The InChIKey is KTVTYQQMNCRRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O5/c13-6-9-8-4-2-1-3-7(8)5-10(11(9)14)17-12(15)16/h1-6,14H,(H,15,16).
What are the key properties of (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate?
(4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate has a molecular weight of 232.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate is sourced from PubChem (CID 88726898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).