sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate

C14H13NaO5 — CID 165394363

IUPACsodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOc1cc2cc(CO)c(C(=O)[O-])cc2cc1OC.[Na+]
InChIInChI=1S/C14H14O5.Na/c1-18-12-5-8-3-10(7-15)11(14(16)17)4-9(8)6-13(12)19-2;/h3-6,15H,7H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyZSZSAZYIWQWJBA-UHFFFAOYSA-M
MW284.24 g/mol
LogP-2.28
Rot. Bonds4

About sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate

sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate (PubChem CID 165394363) has the molecular formula C14H13NaO5 and a molecular weight of 284.24 g/mol. Its IUPAC name is sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate
PubChem CID165394363
Molecular FormulaC14H13NaO5
Molecular Weight284.24 g/mol
Exact Mass284.07
IUPAC Namesodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOc1cc2cc(CO)c(C(=O)[O-])cc2cc1OC.[Na+]
InChIInChI=1S/C14H14O5.Na/c1-18-12-5-8-3-10(7-15)11(14(16)17)4-9(8)6-13(12)19-2;/h3-6,15H,7H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyZSZSAZYIWQWJBA-UHFFFAOYSA-M
XLogP-2.28
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 165394364
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
2,3-bis(chloromethyl)-6,7-dimethoxynaphthalene
CID 139761498
(2-chloro-6,7-dimethoxyquinolin-3-yl)methanol
CID 13482290
1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one
CID 118438431
[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate
CID 122655177
4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 2221824
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
2-(carboxylatomethyl)-5-methoxybenzoate
CID 2305422
5-chloro-2-methoxybenzoate
CID 6933314
2-(2,2-dichloroethyl)-5-methoxybenzoate
CID 6920239

Frequently Asked Questions

What is the IUPAC name of sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate (CID 165394363) is sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate is COc1cc2cc(CO)c(C(=O)[O-])cc2cc1OC.[Na+].
What is the InChIKey of sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate?
The InChIKey is ZSZSAZYIWQWJBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14O5.Na/c1-18-12-5-8-3-10(7-15)11(14(16)17)4-9(8)6-13(12)19-2;/h3-6,15H,7H2,1-2H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate?
sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate has a molecular weight of 284.24 g/mol, XLogP of -2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 165394363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).