sodium 2-prop-2-enylnaphthalene-1-carboxylate

C14H11NaO2 — CID 67763509

IUPACsodium 2-prop-2-enylnaphthalene-1-carboxylate
SMILESC=CCc1ccc2ccccc2c1C(=O)[O-].[Na+]
InChIInChI=1S/C14H12O2.Na/c1-2-5-11-9-8-10-6-3-4-7-12(10)13(11)14(15)16;/h2-4,6-9H,1,5H2,(H,15,16);/q;+1/p-1
InChIKeyWDCICRNTFJDTRT-UHFFFAOYSA-M
MW234.23 g/mol
LogP-1.06
Rot. Bonds3

About sodium 2-prop-2-enylnaphthalene-1-carboxylate

sodium 2-prop-2-enylnaphthalene-1-carboxylate (PubChem CID 67763509) has the molecular formula C14H11NaO2 and a molecular weight of 234.23 g/mol. Its IUPAC name is sodium 2-prop-2-enylnaphthalene-1-carboxylate.

Molecular Properties

Compound Namesodium 2-prop-2-enylnaphthalene-1-carboxylate
PubChem CID67763509
Molecular FormulaC14H11NaO2
Molecular Weight234.23 g/mol
Exact Mass234.07
IUPAC Namesodium 2-prop-2-enylnaphthalene-1-carboxylate
SMILESC=CCc1ccc2ccccc2c1C(=O)[O-].[Na+]
InChIInChI=1S/C14H12O2.Na/c1-2-5-11-9-8-10-6-3-4-7-12(10)13(11)14(15)16;/h2-4,6-9H,1,5H2,(H,15,16);/q;+1/p-1
InChIKeyWDCICRNTFJDTRT-UHFFFAOYSA-M
XLogP-1.06
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Naphthaleneacetic Acid
CID 6862
Bexarotene
CID 82146
Arotinoid acid
CID 5289501
9-Anthracenecarboxylic acid
CID 2201
Naphthalic anhydride
CID 6693
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
1-Naphthoic acid
CID 6847
2,6-Naphthalenedicarboxylic acid
CID 14357
3,4-Dimethylbenzoic acid
CID 12073
2-Naphthoic acid
CID 7123
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
2-Naphthaleneacetic acid
CID 11393

Frequently Asked Questions

What is the IUPAC name of sodium 2-prop-2-enylnaphthalene-1-carboxylate?
The IUPAC name of sodium 2-prop-2-enylnaphthalene-1-carboxylate (CID 67763509) is sodium 2-prop-2-enylnaphthalene-1-carboxylate.
What is the SMILES notation for sodium 2-prop-2-enylnaphthalene-1-carboxylate?
The canonical SMILES for sodium 2-prop-2-enylnaphthalene-1-carboxylate is C=CCc1ccc2ccccc2c1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-prop-2-enylnaphthalene-1-carboxylate?
The InChIKey is WDCICRNTFJDTRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O2.Na/c1-2-5-11-9-8-10-6-3-4-7-12(10)13(11)14(15)16;/h2-4,6-9H,1,5H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-prop-2-enylnaphthalene-1-carboxylate?
sodium 2-prop-2-enylnaphthalene-1-carboxylate has a molecular weight of 234.23 g/mol, XLogP of -1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-prop-2-enylnaphthalene-1-carboxylate is sourced from PubChem (CID 67763509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).