3,3-dihydroxy-4H-naphthalene-1-carbaldehyde

C11H10O3 — CID 57313267

IUPAC3,3-dihydroxy-4H-naphthalene-1-carbaldehyde
SMILESO=CC1=CC(O)(O)Cc2ccccc21
InChIInChI=1S/C11H10O3/c12-7-9-6-11(13,14)5-8-3-1-2-4-10(8)9/h1-4,6-7,13-14H,5H2
InChIKeyQPQDSPSSEFXVKJ-UHFFFAOYSA-N
MW190.20 g/mol
LogP0.51
Rot. Bonds1

About 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde

3,3-dihydroxy-4H-naphthalene-1-carbaldehyde (PubChem CID 57313267) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name3,3-dihydroxy-4H-naphthalene-1-carbaldehyde
PubChem CID57313267
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3,3-dihydroxy-4H-naphthalene-1-carbaldehyde
SMILESO=CC1=CC(O)(O)Cc2ccccc21
InChIInChI=1S/C11H10O3/c12-7-9-6-11(13,14)5-8-3-1-2-4-10(8)9/h1-4,6-7,13-14H,5H2
InChIKeyQPQDSPSSEFXVKJ-UHFFFAOYSA-N
XLogP0.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde?
The IUPAC name of 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde (CID 57313267) is 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde.
What is the SMILES notation for 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde?
The canonical SMILES for 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde is O=CC1=CC(O)(O)Cc2ccccc21.
What is the InChIKey of 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde?
The InChIKey is QPQDSPSSEFXVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c12-7-9-6-11(13,14)5-8-3-1-2-4-10(8)9/h1-4,6-7,13-14H,5H2.
What are the key properties of 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde?
3,3-dihydroxy-4H-naphthalene-1-carbaldehyde has a molecular weight of 190.20 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-4H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 57313267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).