(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H17NO2 — CID 7917657

IUPAC(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccccc1CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H17NO2/c1-11-6-2-3-7-12(11)10-17-15(18)13-8-4-5-9-14(13)16(17)19/h2-7,13-14H,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyVOJILLKBKWIBFS-ZIAGYGMSSA-N
MW255.32 g/mol
LogP2.45
Rot. Bonds2

About (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7917657) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7917657
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccccc1CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H17NO2/c1-11-6-2-3-7-12(11)10-17-15(18)13-8-4-5-9-14(13)16(17)19/h2-7,13-14H,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyVOJILLKBKWIBFS-ZIAGYGMSSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17026152
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
2-[(2,6-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114410
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775
(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98408871
1-ethyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4,5-trione
CID 7824110
(3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51983943
(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171115
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 78788562
2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3491079

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7917657) is (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccccc1CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VOJILLKBKWIBFS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-6-2-3-7-12(11)10-17-15(18)13-8-4-5-9-14(13)16(17)19/h2-7,13-14H,8-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 255.32 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7917657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).