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

C16H17NO2 — CID 98346033

IUPAC(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C16H17NO2/c1-11-5-4-6-12(9-11)10-17-15(18)13-7-2-3-8-14(13)16(17)19/h2-6,9,13-14H,7-8,10H2,1H3/t13-,14-/m0/s1
InChIKeyNMHXWLKGZOMSCY-KBPBESRZSA-N
MW255.32 g/mol
LogP2.45
Rot. Bonds2

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

(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98346033) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98346033
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C16H17NO2/c1-11-5-4-6-12(9-11)10-17-15(18)13-7-2-3-8-14(13)16(17)19/h2-6,9,13-14H,7-8,10H2,1H3/t13-,14-/m0/s1
InChIKeyNMHXWLKGZOMSCY-KBPBESRZSA-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,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
(3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9171616
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
(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
3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 47004137
2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114411
(3aS,7aS)-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749567
1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 22989002
3-methyl-1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 60902619
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98346033) is (3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cccc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1.
What is the InChIKey of (3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NMHXWLKGZOMSCY-KBPBESRZSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-5-4-6-12(9-11)10-17-15(18)13-7-2-3-8-14(13)16(17)19/h2-6,9,13-14H,7-8,10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(3-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 (3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98346033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).