methyl 5-chloro-2H-chromene-8-carboxylate

C11H9ClO3 — CID 47003519

IUPACmethyl 5-chloro-2H-chromene-8-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2c1OCC=C2
InChIInChI=1S/C11H9ClO3/c1-14-11(13)8-4-5-9(12)7-3-2-6-15-10(7)8/h2-5H,6H2,1H3
InChIKeyOLELZVLFKINHGA-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.53
Rot. Bonds1

About methyl 5-chloro-2H-chromene-8-carboxylate

methyl 5-chloro-2H-chromene-8-carboxylate (PubChem CID 47003519) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is methyl 5-chloro-2H-chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2H-chromene-8-carboxylate
PubChem CID47003519
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Namemethyl 5-chloro-2H-chromene-8-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2c1OCC=C2
InChIInChI=1S/C11H9ClO3/c1-14-11(13)8-4-5-9(12)7-3-2-6-15-10(7)8/h2-5H,6H2,1H3
InChIKeyOLELZVLFKINHGA-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2H-chromene-8-carboxylate?
The IUPAC name of methyl 5-chloro-2H-chromene-8-carboxylate (CID 47003519) is methyl 5-chloro-2H-chromene-8-carboxylate.
What is the SMILES notation for methyl 5-chloro-2H-chromene-8-carboxylate?
The canonical SMILES for methyl 5-chloro-2H-chromene-8-carboxylate is COC(=O)c1ccc(Cl)c2c1OCC=C2.
What is the InChIKey of methyl 5-chloro-2H-chromene-8-carboxylate?
The InChIKey is OLELZVLFKINHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-14-11(13)8-4-5-9(12)7-3-2-6-15-10(7)8/h2-5H,6H2,1H3.
What are the key properties of methyl 5-chloro-2H-chromene-8-carboxylate?
methyl 5-chloro-2H-chromene-8-carboxylate has a molecular weight of 224.64 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2H-chromene-8-carboxylate is sourced from PubChem (CID 47003519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).