sodium 2-methyl-9H-xanthene-1-carboxylate

C15H11NaO3 — CID 68828129

IUPACsodium 2-methyl-9H-xanthene-1-carboxylate
SMILESCc1ccc2c(c1C(=O)[O-])Cc1ccccc1O2.[Na+]
InChIInChI=1S/C15H12O3.Na/c1-9-6-7-13-11(14(9)15(16)17)8-10-4-2-3-5-12(10)18-13;/h2-7H,8H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyHKZVUWHQBDKFQD-UHFFFAOYSA-M
MW262.24 g/mol
LogP-0.94
Rot. Bonds1

About sodium 2-methyl-9H-xanthene-1-carboxylate

sodium 2-methyl-9H-xanthene-1-carboxylate (PubChem CID 68828129) has the molecular formula C15H11NaO3 and a molecular weight of 262.24 g/mol. Its IUPAC name is sodium 2-methyl-9H-xanthene-1-carboxylate.

Molecular Properties

Compound Namesodium 2-methyl-9H-xanthene-1-carboxylate
PubChem CID68828129
Molecular FormulaC15H11NaO3
Molecular Weight262.24 g/mol
Exact Mass262.06
IUPAC Namesodium 2-methyl-9H-xanthene-1-carboxylate
SMILESCc1ccc2c(c1C(=O)[O-])Cc1ccccc1O2.[Na+]
InChIInChI=1S/C15H12O3.Na/c1-9-6-7-13-11(14(9)15(16)17)8-10-4-2-3-5-12(10)18-13;/h2-7H,8H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyHKZVUWHQBDKFQD-UHFFFAOYSA-M
XLogP-0.94
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-9H-xanthene-1-carboxylate?
The IUPAC name of sodium 2-methyl-9H-xanthene-1-carboxylate (CID 68828129) is sodium 2-methyl-9H-xanthene-1-carboxylate.
What is the SMILES notation for sodium 2-methyl-9H-xanthene-1-carboxylate?
The canonical SMILES for sodium 2-methyl-9H-xanthene-1-carboxylate is Cc1ccc2c(c1C(=O)[O-])Cc1ccccc1O2.[Na+].
What is the InChIKey of sodium 2-methyl-9H-xanthene-1-carboxylate?
The InChIKey is HKZVUWHQBDKFQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12O3.Na/c1-9-6-7-13-11(14(9)15(16)17)8-10-4-2-3-5-12(10)18-13;/h2-7H,8H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-methyl-9H-xanthene-1-carboxylate?
sodium 2-methyl-9H-xanthene-1-carboxylate has a molecular weight of 262.24 g/mol, XLogP of -0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-9H-xanthene-1-carboxylate is sourced from PubChem (CID 68828129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).