ethyl 6-chloro-1-oxoisochromene-3-carboxylate

C12H9ClO4 — CID 165441479

IUPACethyl 6-chloro-1-oxoisochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccc2c(=O)o1
InChIInChI=1S/C12H9ClO4/c1-2-16-12(15)10-6-7-5-8(13)3-4-9(7)11(14)17-10/h3-6H,2H2,1H3
InChIKeyXXMFUXSTTRIWGF-UHFFFAOYSA-N
MW252.65 g/mol
LogP2.62
Rot. Bonds2

About ethyl 6-chloro-1-oxoisochromene-3-carboxylate

ethyl 6-chloro-1-oxoisochromene-3-carboxylate (PubChem CID 165441479) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is ethyl 6-chloro-1-oxoisochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-oxoisochromene-3-carboxylate
PubChem CID165441479
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Nameethyl 6-chloro-1-oxoisochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccc2c(=O)o1
InChIInChI=1S/C12H9ClO4/c1-2-16-12(15)10-6-7-5-8(13)3-4-9(7)11(14)17-10/h3-6H,2H2,1H3
InChIKeyXXMFUXSTTRIWGF-UHFFFAOYSA-N
XLogP2.62
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate
CID 14568419
methyl 6-methyl-1-oxoisochromene-3-carboxylate
CID 165441452
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate
CID 166443613
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
ethyl 6-(3-chlorophenyl)-4-oxopyran-2-carboxylate
CID 12784904
ethyl 6-chloro-3-iodo-1-benzofuran-2-carboxylate
CID 168780929
ethyl 5-bromo-7-fluoro-1-benzofuran-2-carboxylate
CID 70977027
ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate
CID 169244684
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-oxoisochromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-oxoisochromene-3-carboxylate (CID 165441479) is ethyl 6-chloro-1-oxoisochromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-oxoisochromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-oxoisochromene-3-carboxylate is CCOC(=O)c1cc2cc(Cl)ccc2c(=O)o1.
What is the InChIKey of ethyl 6-chloro-1-oxoisochromene-3-carboxylate?
The InChIKey is XXMFUXSTTRIWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c1-2-16-12(15)10-6-7-5-8(13)3-4-9(7)11(14)17-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 6-chloro-1-oxoisochromene-3-carboxylate?
ethyl 6-chloro-1-oxoisochromene-3-carboxylate has a molecular weight of 252.65 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-oxoisochromene-3-carboxylate is sourced from PubChem (CID 165441479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).