sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate

C12H9NaO6 — CID 23704348

IUPACsodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)[O-])c(O)cc12.[Na+]
InChIInChI=1S/C12H10O6.Na/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9;/h2-4,13H,5H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyCIVAPWNSKCJJEE-UHFFFAOYSA-M
MW272.19 g/mol
LogP-3.06
Rot. Bonds3

About sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate

sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 23704348) has the molecular formula C12H9NaO6 and a molecular weight of 272.19 g/mol. Its IUPAC name is sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Namesodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID23704348
Molecular FormulaC12H9NaO6
Molecular Weight272.19 g/mol
Exact Mass272.03
IUPAC Namesodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)[O-])c(O)cc12.[Na+]
InChIInChI=1S/C12H10O6.Na/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9;/h2-4,13H,5H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyCIVAPWNSKCJJEE-UHFFFAOYSA-M
XLogP-3.06
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 5-3.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate
CID 19194763
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
6-hydroxy-4-methyl-7-nitrochromen-2-one
CID 10987809
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
6-acetyl-7-methoxy-4-methylchromen-2-one
CID 15290605

Frequently Asked Questions

What is the IUPAC name of sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate (CID 23704348) is sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)[O-])c(O)cc12.[Na+].
What is the InChIKey of sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is CIVAPWNSKCJJEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O6.Na/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9;/h2-4,13H,5H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate?
sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 272.19 g/mol, XLogP of -3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 23704348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).