4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen

C12H17NO — CID 166478199

IUPAC4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen
SMILESCCC(C)c1cccc2c1CNC2=O.[H][H]
InChIInChI=1S/C12H15NO.H2/c1-3-8(2)9-5-4-6-10-11(9)7-13-12(10)14;/h4-6,8H,3,7H2,1-2H3,(H,13,14);1H
InChIKeyJTHOMGIZVHZHCD-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.69
Rot. Bonds2

About 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen

4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen (PubChem CID 166478199) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen.

Molecular Properties

Compound Name4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen
PubChem CID166478199
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen
SMILESCCC(C)c1cccc2c1CNC2=O.[H][H]
InChIInChI=1S/C12H15NO.H2/c1-3-8(2)9-5-4-6-10-11(9)7-13-12(10)14;/h4-6,8H,3,7H2,1-2H3,(H,13,14);1H
InChIKeyJTHOMGIZVHZHCD-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen?
The IUPAC name of 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen (CID 166478199) is 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen.
What is the SMILES notation for 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen?
The canonical SMILES for 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen is CCC(C)c1cccc2c1CNC2=O.[H][H].
What is the InChIKey of 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen?
The InChIKey is JTHOMGIZVHZHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.H2/c1-3-8(2)9-5-4-6-10-11(9)7-13-12(10)14;/h4-6,8H,3,7H2,1-2H3,(H,13,14);1H.
What are the key properties of 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen?
4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen has a molecular weight of 191.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen is sourced from PubChem (CID 166478199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).