3-[(E)-2-chloroethenyl]isochromen-1-one

C11H7ClO2 — CID 132504017

IUPAC3-[(E)-2-chloroethenyl]isochromen-1-one
SMILESO=c1oc(/C=C/Cl)cc2ccccc12
InChIInChI=1S/C11H7ClO2/c12-6-5-9-7-8-3-1-2-4-10(8)11(13)14-9/h1-7H/b6-5+
InChIKeyIFWWSTPPPMRXJF-AATRIKPKSA-N
MW206.63 g/mol
LogP3.00
Rot. Bonds1

About 3-[(E)-2-chloroethenyl]isochromen-1-one

3-[(E)-2-chloroethenyl]isochromen-1-one (PubChem CID 132504017) has the molecular formula C11H7ClO2 and a molecular weight of 206.63 g/mol. Its IUPAC name is 3-[(E)-2-chloroethenyl]isochromen-1-one.

Molecular Properties

Compound Name3-[(E)-2-chloroethenyl]isochromen-1-one
PubChem CID132504017
Molecular FormulaC11H7ClO2
Molecular Weight206.63 g/mol
Exact Mass206.01
IUPAC Name3-[(E)-2-chloroethenyl]isochromen-1-one
SMILESO=c1oc(/C=C/Cl)cc2ccccc12
InChIInChI=1S/C11H7ClO2/c12-6-5-9-7-8-3-1-2-4-10(8)11(13)14-9/h1-7H/b6-5+
InChIKeyIFWWSTPPPMRXJF-AATRIKPKSA-N
XLogP3.00
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-chloroethenyl]isochromen-1-one?
The IUPAC name of 3-[(E)-2-chloroethenyl]isochromen-1-one (CID 132504017) is 3-[(E)-2-chloroethenyl]isochromen-1-one.
What is the SMILES notation for 3-[(E)-2-chloroethenyl]isochromen-1-one?
The canonical SMILES for 3-[(E)-2-chloroethenyl]isochromen-1-one is O=c1oc(/C=C/Cl)cc2ccccc12.
What is the InChIKey of 3-[(E)-2-chloroethenyl]isochromen-1-one?
The InChIKey is IFWWSTPPPMRXJF-AATRIKPKSA-N. The full InChI is InChI=1S/C11H7ClO2/c12-6-5-9-7-8-3-1-2-4-10(8)11(13)14-9/h1-7H/b6-5+.
What are the key properties of 3-[(E)-2-chloroethenyl]isochromen-1-one?
3-[(E)-2-chloroethenyl]isochromen-1-one has a molecular weight of 206.63 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-chloroethenyl]isochromen-1-one is sourced from PubChem (CID 132504017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).