sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid

C16H12NaO4+ — CID 54600888

IUPACsodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid
SMILESCc1cccc2oc3c(CC(=O)O)cccc3c(=O)c12.[Na+]
InChIInChI=1S/C16H12O4.Na/c1-9-4-2-7-12-14(9)15(19)11-6-3-5-10(8-13(17)18)16(11)20-12;/h2-7H,8H2,1H3,(H,17,18);/q;+1
InChIKeyMZWAMHSZZMHQKW-UHFFFAOYSA-N
MW291.26 g/mol
LogP-0.11
Rot. Bonds2

About sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid

sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid (PubChem CID 54600888) has the molecular formula C16H12NaO4+ and a molecular weight of 291.26 g/mol. Its IUPAC name is sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid.

Molecular Properties

Compound Namesodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid
PubChem CID54600888
Molecular FormulaC16H12NaO4+
Molecular Weight291.26 g/mol
Exact Mass291.06
IUPAC Namesodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid
SMILESCc1cccc2oc3c(CC(=O)O)cccc3c(=O)c12.[Na+]
InChIInChI=1S/C16H12O4.Na/c1-9-4-2-7-12-14(9)15(19)11-6-3-5-10(8-13(17)18)16(11)20-12;/h2-7H,8H2,1H3,(H,17,18);/q;+1
InChIKeyMZWAMHSZZMHQKW-UHFFFAOYSA-N
XLogP-0.11
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid?
The IUPAC name of sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid (CID 54600888) is sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid.
What is the SMILES notation for sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid?
The canonical SMILES for sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid is Cc1cccc2oc3c(CC(=O)O)cccc3c(=O)c12.[Na+].
What is the InChIKey of sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid?
The InChIKey is MZWAMHSZZMHQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4.Na/c1-9-4-2-7-12-14(9)15(19)11-6-3-5-10(8-13(17)18)16(11)20-12;/h2-7H,8H2,1H3,(H,17,18);/q;+1.
What are the key properties of sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid?
sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid has a molecular weight of 291.26 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid is sourced from PubChem (CID 54600888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).