sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate

C15H13NaO2 — CID 134980074

IUPACsodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate
SMILESC[C@H]1c2cccc3cccc(c23)[C@]1(C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H14O2.Na/c1-9-11-7-3-5-10-6-4-8-12(13(10)11)15(9,2)14(16)17;/h3-9H,1-2H3,(H,16,17);/q;+1/p-1/t9-,15+;/m0./s1
InChIKeyOVCPNJIZVXSQQW-GKLCTQFTSA-M
MW248.26 g/mol
LogP-1.03
Rot. Bonds1

About sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate

sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate (PubChem CID 134980074) has the molecular formula C15H13NaO2 and a molecular weight of 248.26 g/mol. Its IUPAC name is sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate.

Molecular Properties

Compound Namesodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate
PubChem CID134980074
Molecular FormulaC15H13NaO2
Molecular Weight248.26 g/mol
Exact Mass248.08
IUPAC Namesodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate
SMILESC[C@H]1c2cccc3cccc(c23)[C@]1(C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H14O2.Na/c1-9-11-7-3-5-10-6-4-8-12(13(10)11)15(9,2)14(16)17;/h3-9H,1-2H3,(H,16,17);/q;+1/p-1/t9-,15+;/m0./s1
InChIKeyOVCPNJIZVXSQQW-GKLCTQFTSA-M
XLogP-1.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate?
The IUPAC name of sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate (CID 134980074) is sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate.
What is the SMILES notation for sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate?
The canonical SMILES for sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate is C[C@H]1c2cccc3cccc(c23)[C@]1(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate?
The InChIKey is OVCPNJIZVXSQQW-GKLCTQFTSA-M. The full InChI is InChI=1S/C15H14O2.Na/c1-9-11-7-3-5-10-6-4-8-12(13(10)11)15(9,2)14(16)17;/h3-9H,1-2H3,(H,16,17);/q;+1/p-1/t9-,15+;/m0./s1.
What are the key properties of sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate?
sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate has a molecular weight of 248.26 g/mol, XLogP of -1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1R,2S)-1,2-dimethyl-2H-acenaphthylene-1-carboxylate is sourced from PubChem (CID 134980074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).