2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one

C16H17NO — CID 11064491

IUPAC2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one
SMILESC=C1C2=C(CCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H17NO/c1-12-14-9-5-6-10-15(14)16(18)17(12)11-13-7-3-2-4-8-13/h2-4,7-8H,1,5-6,9-11H2
InChIKeyUJJPWBSFBGOPDK-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.41
Rot. Bonds2

About 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one

2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one (PubChem CID 11064491) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one
PubChem CID11064491
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one
SMILESC=C1C2=C(CCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H17NO/c1-12-14-9-5-6-10-15(14)16(18)17(12)11-13-7-3-2-4-8-13/h2-4,7-8H,1,5-6,9-11H2
InChIKeyUJJPWBSFBGOPDK-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-methylidenepiperidine-2,6-dione
CID 14335282
1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one
CID 12827998
(3R)-2-benzyl-3-propan-2-yloxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40884554
(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40938680
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 175695543
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
(2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one
CID 10086551
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
(1R,2R,6S,7S)-4-benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 974004

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one?
The IUPAC name of 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one (CID 11064491) is 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one.
What is the SMILES notation for 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one?
The canonical SMILES for 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one is C=C1C2=C(CCCC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one?
The InChIKey is UJJPWBSFBGOPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-12-14-9-5-6-10-15(14)16(18)17(12)11-13-7-3-2-4-8-13/h2-4,7-8H,1,5-6,9-11H2.
What are the key properties of 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one?
2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one has a molecular weight of 239.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one is sourced from PubChem (CID 11064491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).