3-propan-2-ylideneisoindol-1-one

C11H11NO — CID 20640846

IUPAC3-propan-2-ylideneisoindol-1-one
SMILESCC(C)=C1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO/c1-7(2)10-8-5-3-4-6-9(8)11(13)12-10/h3-6H,1-2H3,(H,12,13)
InChIKeyLFYBEQAUWRSAFP-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.18
Rot. Bonds

About 3-propan-2-ylideneisoindol-1-one

3-propan-2-ylideneisoindol-1-one (PubChem CID 20640846) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-propan-2-ylideneisoindol-1-one.

Molecular Properties

Compound Name3-propan-2-ylideneisoindol-1-one
PubChem CID20640846
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-propan-2-ylideneisoindol-1-one
SMILESCC(C)=C1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO/c1-7(2)10-8-5-3-4-6-9(8)11(13)12-10/h3-6H,1-2H3,(H,12,13)
InChIKeyLFYBEQAUWRSAFP-UHFFFAOYSA-N
XLogP2.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylideneisoindol-1-one?
The IUPAC name of 3-propan-2-ylideneisoindol-1-one (CID 20640846) is 3-propan-2-ylideneisoindol-1-one.
What is the SMILES notation for 3-propan-2-ylideneisoindol-1-one?
The canonical SMILES for 3-propan-2-ylideneisoindol-1-one is CC(C)=C1NC(=O)c2ccccc21.
What is the InChIKey of 3-propan-2-ylideneisoindol-1-one?
The InChIKey is LFYBEQAUWRSAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-7(2)10-8-5-3-4-6-9(8)11(13)12-10/h3-6H,1-2H3,(H,12,13).
What are the key properties of 3-propan-2-ylideneisoindol-1-one?
3-propan-2-ylideneisoindol-1-one has a molecular weight of 173.21 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylideneisoindol-1-one is sourced from PubChem (CID 20640846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).