(3S)-3-butyl-2,3-dihydroisoindol-1-one

C12H15NO — CID 71716258

IUPAC(3S)-3-butyl-2,3-dihydroisoindol-1-one
SMILESCCCC[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C12H15NO/c1-2-3-8-11-9-6-4-5-7-10(9)12(14)13-11/h4-7,11H,2-3,8H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyGMRHNUZCUUOQOX-NSHDSACASA-N
MW189.26 g/mol
LogP2.66
Rot. Bonds3

About (3S)-3-butyl-2,3-dihydroisoindol-1-one

(3S)-3-butyl-2,3-dihydroisoindol-1-one (PubChem CID 71716258) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (3S)-3-butyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-butyl-2,3-dihydroisoindol-1-one
PubChem CID71716258
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(3S)-3-butyl-2,3-dihydroisoindol-1-one
SMILESCCCC[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C12H15NO/c1-2-3-8-11-9-6-4-5-7-10(9)12(14)13-11/h4-7,11H,2-3,8H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyGMRHNUZCUUOQOX-NSHDSACASA-N
XLogP2.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-butyl-2,3-dihydroisoindol-1-one (CID 71716258) is (3S)-3-butyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-butyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-butyl-2,3-dihydroisoindol-1-one is CCCC[C@@H]1NC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-butyl-2,3-dihydroisoindol-1-one?
The InChIKey is GMRHNUZCUUOQOX-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO/c1-2-3-8-11-9-6-4-5-7-10(9)12(14)13-11/h4-7,11H,2-3,8H2,1H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (3S)-3-butyl-2,3-dihydroisoindol-1-one?
(3S)-3-butyl-2,3-dihydroisoindol-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 71716258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).