methyl 3,7-dihydroxynaphthalene-2-carboxylate

C12H10O4 — CID 22173744

IUPACmethyl 3,7-dihydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C12H10O4/c1-16-12(15)10-5-8-4-9(13)3-2-7(8)6-11(10)14/h2-6,13-14H,1H3
InChIKeySXEMHNUCWJFSSD-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.04
Rot. Bonds1

About methyl 3,7-dihydroxynaphthalene-2-carboxylate

methyl 3,7-dihydroxynaphthalene-2-carboxylate (PubChem CID 22173744) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 3,7-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,7-dihydroxynaphthalene-2-carboxylate
PubChem CID22173744
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Namemethyl 3,7-dihydroxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C12H10O4/c1-16-12(15)10-5-8-4-9(13)3-2-7(8)6-11(10)14/h2-6,13-14H,1H3
InChIKeySXEMHNUCWJFSSD-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,7-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of methyl 3,7-dihydroxynaphthalene-2-carboxylate (CID 22173744) is methyl 3,7-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3,7-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 3,7-dihydroxynaphthalene-2-carboxylate is COC(=O)c1cc2cc(O)ccc2cc1O.
What is the InChIKey of methyl 3,7-dihydroxynaphthalene-2-carboxylate?
The InChIKey is SXEMHNUCWJFSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-16-12(15)10-5-8-4-9(13)3-2-7(8)6-11(10)14/h2-6,13-14H,1H3.
What are the key properties of methyl 3,7-dihydroxynaphthalene-2-carboxylate?
methyl 3,7-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 3,7-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 22173744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).