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

C12H9ClO4 — CID 772978

IUPAC(6-chloro-4-methyl-2-oxochromen-7-yl) acetate
SMILESCC(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl
InChIInChI=1S/C12H9ClO4/c1-6-3-12(15)17-10-5-11(16-7(2)14)9(13)4-8(6)10/h3-5H,1-2H3
InChIKeySTZWZDDYVDAWDQ-UHFFFAOYSA-N
MW252.65 g/mol
LogP2.68
Rot. Bonds1

About (6-chloro-4-methyl-2-oxochromen-7-yl) acetate

(6-chloro-4-methyl-2-oxochromen-7-yl) acetate (PubChem CID 772978) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is (6-chloro-4-methyl-2-oxochromen-7-yl) acetate.

Molecular Properties

Compound Name(6-chloro-4-methyl-2-oxochromen-7-yl) acetate
PubChem CID772978
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Name(6-chloro-4-methyl-2-oxochromen-7-yl) acetate
SMILESCC(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl
InChIInChI=1S/C12H9ClO4/c1-6-3-12(15)17-10-5-11(16-7(2)14)9(13)4-8(6)10/h3-5H,1-2H3
InChIKeySTZWZDDYVDAWDQ-UHFFFAOYSA-N
XLogP2.68
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 52.68
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 (6-chloro-4-methyl-2-oxochromen-7-yl) acetate?
The IUPAC name of (6-chloro-4-methyl-2-oxochromen-7-yl) acetate (CID 772978) is (6-chloro-4-methyl-2-oxochromen-7-yl) acetate.
What is the SMILES notation for (6-chloro-4-methyl-2-oxochromen-7-yl) acetate?
The canonical SMILES for (6-chloro-4-methyl-2-oxochromen-7-yl) acetate is CC(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl.
What is the InChIKey of (6-chloro-4-methyl-2-oxochromen-7-yl) acetate?
The InChIKey is STZWZDDYVDAWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c1-6-3-12(15)17-10-5-11(16-7(2)14)9(13)4-8(6)10/h3-5H,1-2H3.
What are the key properties of (6-chloro-4-methyl-2-oxochromen-7-yl) acetate?
(6-chloro-4-methyl-2-oxochromen-7-yl) acetate has a molecular weight of 252.65 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methyl-2-oxochromen-7-yl) acetate is sourced from PubChem (CID 772978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).