dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate

C13H15NO5 — CID 139081078

IUPACdimethylazanium;2-(2-oxochromen-7-yl)oxyacetate
SMILESC[NH2+]C.O=C([O-])COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H8O5.C2H7N/c12-10(13)6-15-8-3-1-7-2-4-11(14)16-9(7)5-8;1-3-2/h1-5H,6H2,(H,12,13);3H,1-2H3
InChIKeyATAHZMZOLVMRHS-UHFFFAOYSA-N
MW265.27 g/mol
LogP-1.27
Rot. Bonds3

About dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate

dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 139081078) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Namedimethylazanium;2-(2-oxochromen-7-yl)oxyacetate
PubChem CID139081078
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Namedimethylazanium;2-(2-oxochromen-7-yl)oxyacetate
SMILESC[NH2+]C.O=C([O-])COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H8O5.C2H7N/c12-10(13)6-15-8-3-1-7-2-4-11(14)16-9(7)5-8;1-3-2/h1-5H,6H2,(H,12,13);3H,1-2H3
InChIKeyATAHZMZOLVMRHS-UHFFFAOYSA-N
XLogP-1.27
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
7-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]chromen-2-one
CID 7565097
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride
CID 167142962
7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292760
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
6-(2-oxopropoxy)chromen-2-one
CID 58420964
2-(2-oxochromen-7-yl)oxy-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8882835
2,2-dimethyl-N-[4-[2-(2-oxochromen-7-yl)oxyacetyl]phenyl]propanamide
CID 7432101
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate?
The IUPAC name of dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate (CID 139081078) is dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate is C[NH2+]C.O=C([O-])COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is ATAHZMZOLVMRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5.C2H7N/c12-10(13)6-15-8-3-1-7-2-4-11(14)16-9(7)5-8;1-3-2/h1-5H,6H2,(H,12,13);3H,1-2H3.
What are the key properties of dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate?
dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 265.27 g/mol, XLogP of -1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 139081078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).