3-chloroisoindol-1-one

C8H4ClNO — CID 4738466

IUPAC3-chloroisoindol-1-one
SMILESO=C1N=C(Cl)c2ccccc21
InChIInChI=1S/C8H4ClNO/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H
InChIKeyBFYDTPYCUVVKGG-UHFFFAOYSA-N
MW165.58 g/mol
LogP1.83
Rot. Bonds

About 3-chloroisoindol-1-one

3-chloroisoindol-1-one (PubChem CID 4738466) has the molecular formula C8H4ClNO and a molecular weight of 165.58 g/mol. Its IUPAC name is 3-chloroisoindol-1-one.

Molecular Properties

Compound Name3-chloroisoindol-1-one
PubChem CID4738466
Molecular FormulaC8H4ClNO
Molecular Weight165.58 g/mol
Exact Mass165.00
IUPAC Name3-chloroisoindol-1-one
SMILESO=C1N=C(Cl)c2ccccc21
InChIInChI=1S/C8H4ClNO/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H
InChIKeyBFYDTPYCUVVKGG-UHFFFAOYSA-N
XLogP1.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloroisoindol-1-one?
The IUPAC name of 3-chloroisoindol-1-one (CID 4738466) is 3-chloroisoindol-1-one.
What is the SMILES notation for 3-chloroisoindol-1-one?
The canonical SMILES for 3-chloroisoindol-1-one is O=C1N=C(Cl)c2ccccc21.
What is the InChIKey of 3-chloroisoindol-1-one?
The InChIKey is BFYDTPYCUVVKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H.
What are the key properties of 3-chloroisoindol-1-one?
3-chloroisoindol-1-one has a molecular weight of 165.58 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroisoindol-1-one is sourced from PubChem (CID 4738466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).