1-(1,3-dihydroisoindol-2-yl)butan-1-one

C12H15NO — CID 63613926

IUPAC1-(1,3-dihydroisoindol-2-yl)butan-1-one
SMILESCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H15NO/c1-2-5-12(14)13-8-10-6-3-4-7-11(10)9-13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyYXORYKMRVCSULU-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.33
Rot. Bonds2

About 1-(1,3-dihydroisoindol-2-yl)butan-1-one

1-(1,3-dihydroisoindol-2-yl)butan-1-one (PubChem CID 63613926) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)butan-1-one
PubChem CID63613926
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(1,3-dihydroisoindol-2-yl)butan-1-one
SMILESCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H15NO/c1-2-5-12(14)13-8-10-6-3-4-7-11(10)9-13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyYXORYKMRVCSULU-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)butan-1-one?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)butan-1-one (CID 63613926) is 1-(1,3-dihydroisoindol-2-yl)butan-1-one.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)butan-1-one?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)butan-1-one is CCCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)butan-1-one?
The InChIKey is YXORYKMRVCSULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-5-12(14)13-8-10-6-3-4-7-11(10)9-13/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)butan-1-one?
1-(1,3-dihydroisoindol-2-yl)butan-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)butan-1-one is sourced from PubChem (CID 63613926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).