methyl 1,4-dihydroxynaphthalene-2-carboxylate

C12H10O4 — CID 604167

IUPACmethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C12H10O4/c1-16-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,13-14H,1H3
InChIKeyCRMAPJSLKLVFBT-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.04
Rot. Bonds1

About methyl 1,4-dihydroxynaphthalene-2-carboxylate

methyl 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 604167) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID604167
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Namemethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C12H10O4/c1-16-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,13-14H,1H3
InChIKeyCRMAPJSLKLVFBT-UHFFFAOYSA-N
XLogP2.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1,4-dihydroxynaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of methyl 1,4-dihydroxynaphthalene-2-carboxylate (CID 604167) is methyl 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 1,4-dihydroxynaphthalene-2-carboxylate is COC(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of methyl 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is CRMAPJSLKLVFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-16-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,13-14H,1H3.
What are the key properties of methyl 1,4-dihydroxynaphthalene-2-carboxylate?
methyl 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 604167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).