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

C12H10O4 — CID 366

IUPAC(4-methyl-2-oxochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
InChIKeyHXVZGASCDAGAPS-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.03
Rot. Bonds1

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

(4-methyl-2-oxochromen-7-yl) acetate (PubChem CID 366) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) acetate
PubChem CID366
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(4-methyl-2-oxochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
InChIKeyHXVZGASCDAGAPS-UHFFFAOYSA-N
XLogP2.03
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-methyl-2-oxochromen-7-yl) acetate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) acetate (CID 366) is (4-methyl-2-oxochromen-7-yl) acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) acetate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) acetate is CC(=O)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) acetate?
The InChIKey is HXVZGASCDAGAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) acetate?
(4-methyl-2-oxochromen-7-yl) acetate has a molecular weight of 218.21 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) acetate is sourced from PubChem (CID 366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).