2H-naphthalene-1,1,7-triol

C10H10O3 — CID 67563728

IUPAC2H-naphthalene-1,1,7-triol
SMILESOc1ccc2c(c1)C(O)(O)CC=C2
InChIInChI=1S/C10H10O3/c11-8-4-3-7-2-1-5-10(12,13)9(7)6-8/h1-4,6,11-13H,5H2
InChIKeyUVXPALGDJPFVPY-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.95
Rot. Bonds

About 2H-naphthalene-1,1,7-triol

2H-naphthalene-1,1,7-triol (PubChem CID 67563728) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2H-naphthalene-1,1,7-triol.

Molecular Properties

Compound Name2H-naphthalene-1,1,7-triol
PubChem CID67563728
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2H-naphthalene-1,1,7-triol
SMILESOc1ccc2c(c1)C(O)(O)CC=C2
InChIInChI=1S/C10H10O3/c11-8-4-3-7-2-1-5-10(12,13)9(7)6-8/h1-4,6,11-13H,5H2
InChIKeyUVXPALGDJPFVPY-UHFFFAOYSA-N
XLogP0.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-naphthalene-1,1,7-triol?
The IUPAC name of 2H-naphthalene-1,1,7-triol (CID 67563728) is 2H-naphthalene-1,1,7-triol.
What is the SMILES notation for 2H-naphthalene-1,1,7-triol?
The canonical SMILES for 2H-naphthalene-1,1,7-triol is Oc1ccc2c(c1)C(O)(O)CC=C2.
What is the InChIKey of 2H-naphthalene-1,1,7-triol?
The InChIKey is UVXPALGDJPFVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-8-4-3-7-2-1-5-10(12,13)9(7)6-8/h1-4,6,11-13H,5H2.
What are the key properties of 2H-naphthalene-1,1,7-triol?
2H-naphthalene-1,1,7-triol has a molecular weight of 178.19 g/mol, XLogP of 0.95, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-naphthalene-1,1,7-triol is sourced from PubChem (CID 67563728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).