(8-acetamido-4-methyl-2-oxochromen-7-yl) acetate

C14H13NO5 — CID 3237311

IUPAC(8-acetamido-4-methyl-2-oxochromen-7-yl) acetate
SMILESCC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C14H13NO5/c1-7-6-12(18)20-14-10(7)4-5-11(19-9(3)17)13(14)15-8(2)16/h4-6H,1-3H3,(H,15,16)
InChIKeyBXPKODYFDBLUNR-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.99
Rot. Bonds2

About (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate

(8-acetamido-4-methyl-2-oxochromen-7-yl) acetate (PubChem CID 3237311) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate.

Molecular Properties

Compound Name(8-acetamido-4-methyl-2-oxochromen-7-yl) acetate
PubChem CID3237311
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(8-acetamido-4-methyl-2-oxochromen-7-yl) acetate
SMILESCC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C14H13NO5/c1-7-6-12(18)20-14-10(7)4-5-11(19-9(3)17)13(14)15-8(2)16/h4-6H,1-3H3,(H,15,16)
InChIKeyBXPKODYFDBLUNR-UHFFFAOYSA-N
XLogP1.99
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate?
The IUPAC name of (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate (CID 3237311) is (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate.
What is the SMILES notation for (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate?
The canonical SMILES for (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate is CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12.
What is the InChIKey of (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate?
The InChIKey is BXPKODYFDBLUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-7-6-12(18)20-14-10(7)4-5-11(19-9(3)17)13(14)15-8(2)16/h4-6H,1-3H3,(H,15,16).
What are the key properties of (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate?
(8-acetamido-4-methyl-2-oxochromen-7-yl) acetate has a molecular weight of 275.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetamido-4-methyl-2-oxochromen-7-yl) acetate is sourced from PubChem (CID 3237311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).