6-chloro-3-methylideneisoindol-1-one

C9H6ClNO — CID 46863584

IUPAC6-chloro-3-methylideneisoindol-1-one
SMILESC=C1NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C9H6ClNO/c1-5-7-3-2-6(10)4-8(7)9(12)11-5/h2-4H,1H2,(H,11,12)
InChIKeyWXUNRABUBWZLHC-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.05
Rot. Bonds

About 6-chloro-3-methylideneisoindol-1-one

6-chloro-3-methylideneisoindol-1-one (PubChem CID 46863584) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 6-chloro-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name6-chloro-3-methylideneisoindol-1-one
PubChem CID46863584
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name6-chloro-3-methylideneisoindol-1-one
SMILESC=C1NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C9H6ClNO/c1-5-7-3-2-6(10)4-8(7)9(12)11-5/h2-4H,1H2,(H,11,12)
InChIKeyWXUNRABUBWZLHC-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylideneisoindol-1-one?
The IUPAC name of 6-chloro-3-methylideneisoindol-1-one (CID 46863584) is 6-chloro-3-methylideneisoindol-1-one.
What is the SMILES notation for 6-chloro-3-methylideneisoindol-1-one?
The canonical SMILES for 6-chloro-3-methylideneisoindol-1-one is C=C1NC(=O)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-methylideneisoindol-1-one?
The InChIKey is WXUNRABUBWZLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c1-5-7-3-2-6(10)4-8(7)9(12)11-5/h2-4H,1H2,(H,11,12).
What are the key properties of 6-chloro-3-methylideneisoindol-1-one?
6-chloro-3-methylideneisoindol-1-one has a molecular weight of 179.61 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methylideneisoindol-1-one is sourced from PubChem (CID 46863584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).