sodium 1,4-dihydronaphthalene-1-carboxylate

C11H9NaO2 — CID 23708624

IUPACsodium 1,4-dihydronaphthalene-1-carboxylate
SMILESO=C([O-])C1C=CCc2ccccc21.[Na+]
InChIInChI=1S/C11H10O2.Na/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-4,6-7,10H,5H2,(H,12,13);/q;+1/p-1
InChIKeyYXIFSBFYFCYIQH-UHFFFAOYSA-M
MW196.18 g/mol
LogP-2.36
Rot. Bonds1

About sodium 1,4-dihydronaphthalene-1-carboxylate

sodium 1,4-dihydronaphthalene-1-carboxylate (PubChem CID 23708624) has the molecular formula C11H9NaO2 and a molecular weight of 196.18 g/mol. Its IUPAC name is sodium 1,4-dihydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namesodium 1,4-dihydronaphthalene-1-carboxylate
PubChem CID23708624
Molecular FormulaC11H9NaO2
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Namesodium 1,4-dihydronaphthalene-1-carboxylate
SMILESO=C([O-])C1C=CCc2ccccc21.[Na+]
InChIInChI=1S/C11H10O2.Na/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-4,6-7,10H,5H2,(H,12,13);/q;+1/p-1
InChIKeyYXIFSBFYFCYIQH-UHFFFAOYSA-M
XLogP-2.36
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dihydronaphthalene-1-carboxylate?
The IUPAC name of sodium 1,4-dihydronaphthalene-1-carboxylate (CID 23708624) is sodium 1,4-dihydronaphthalene-1-carboxylate.
What is the SMILES notation for sodium 1,4-dihydronaphthalene-1-carboxylate?
The canonical SMILES for sodium 1,4-dihydronaphthalene-1-carboxylate is O=C([O-])C1C=CCc2ccccc21.[Na+].
What is the InChIKey of sodium 1,4-dihydronaphthalene-1-carboxylate?
The InChIKey is YXIFSBFYFCYIQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O2.Na/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-4,6-7,10H,5H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 1,4-dihydronaphthalene-1-carboxylate?
sodium 1,4-dihydronaphthalene-1-carboxylate has a molecular weight of 196.18 g/mol, XLogP of -2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dihydronaphthalene-1-carboxylate is sourced from PubChem (CID 23708624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).