1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one

C14H19NO — CID 107890429

IUPAC1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C14H19NO/c1-3-4-10(2)14(16)11-5-6-12-8-15-9-13(12)7-11/h5-7,10,15H,3-4,8-9H2,1-2H3
InChIKeyIGGYSYDNFPJGIJ-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.91
Rot. Bonds4

About 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one

1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one (PubChem CID 107890429) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one
PubChem CID107890429
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C14H19NO/c1-3-4-10(2)14(16)11-5-6-12-8-15-9-13(12)7-11/h5-7,10,15H,3-4,8-9H2,1-2H3
InChIKeyIGGYSYDNFPJGIJ-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270
1-(2,3-dihydro-1H-isoindol-5-yl)propan-1-one
CID 116612892
octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999609
1-(6-bromonaphthalen-2-yl)-2-methylpentan-1-one
CID 107891303
N-[2-(2-hydroxyethyl)pentyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 104873176
8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525386
N-(4-hydroxy-2-methylbutyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363657
ethyl 2-(2,3-dihydro-1H-isoindole-5-carbonylamino)propanoate
CID 103998748
4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid
CID 103999197
N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 82171853
N-ethyl-N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363545
1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one
CID 107891422

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one (CID 107890429) is 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one is CCCC(C)C(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one?
The InChIKey is IGGYSYDNFPJGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-4-10(2)14(16)11-5-6-12-8-15-9-13(12)7-11/h5-7,10,15H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one?
1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one is sourced from PubChem (CID 107890429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).