6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid

C13H10O5 — CID 70465846

IUPAC6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid
SMILESCC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1
InChIInChI=1S/C13H10O5/c1-7(14)18-9-3-4-10-8(6-9)2-5-11(15)12(10)13(16)17/h2-6,15H,1H3,(H,16,17)
InChIKeyRVDGEMVNXRADML-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.17
Rot. Bonds2

About 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid

6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid (PubChem CID 70465846) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid
PubChem CID70465846
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid
SMILESCC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1
InChIInChI=1S/C13H10O5/c1-7(14)18-9-3-4-10-8(6-9)2-5-11(15)12(10)13(16)17/h2-6,15H,1H3,(H,16,17)
InChIKeyRVDGEMVNXRADML-UHFFFAOYSA-N
XLogP2.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid?
The IUPAC name of 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid (CID 70465846) is 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid?
The canonical SMILES for 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid is CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1.
What is the InChIKey of 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid?
The InChIKey is RVDGEMVNXRADML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c1-7(14)18-9-3-4-10-8(6-9)2-5-11(15)12(10)13(16)17/h2-6,15H,1H3,(H,16,17).
What are the key properties of 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid?
6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 70465846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).