(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

C15H14BrNO2 — CID 6949403

IUPAC(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC[C@]12CC=CC[C@@H]1C(=O)N(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C15H14BrNO2/c1-15-9-3-2-4-12(15)13(18)17(14(15)19)11-7-5-10(16)6-8-11/h2-3,5-8,12H,4,9H2,1H3/t12-,15+/m1/s1
InChIKeyDZAMMUDSEINOHR-DOMZBBRYSA-N
MW320.19 g/mol
LogP3.29
Rot. Bonds1

About (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6949403) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID6949403
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC[C@]12CC=CC[C@@H]1C(=O)N(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C15H14BrNO2/c1-15-9-3-2-4-12(15)13(18)17(14(15)19)11-7-5-10(16)6-8-11/h2-3,5-8,12H,4,9H2,1H3/t12-,15+/m1/s1
InChIKeyDZAMMUDSEINOHR-DOMZBBRYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.29
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

2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 3268771
(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6958945
2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098854
6-(4-bromophenyl)-3,3-dimethyl-5-sulfanylidene-1,7a-dihydroimidazo[1,5-c][1,3]thiazol-7-one
CID 56693257
(1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 118585899
(1S,2S,6S,7S)-4-(4-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98139288
1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 112598679
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
(1S,6R)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
CID 94036994
(1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
CID 98554452
(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98256328
(1R,2S)-4-(4-bromophenyl)-2-methyl-1-oxo-1,4-thiazinane-3,5-dione
CID 40512902

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6949403) is (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is C[C@]12CC=CC[C@@H]1C(=O)N(c1ccc(Br)cc1)C2=O.
What is the InChIKey of (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is DZAMMUDSEINOHR-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-15-9-3-2-4-12(15)13(18)17(14(15)19)11-7-5-10(16)6-8-11/h2-3,5-8,12H,4,9H2,1H3/t12-,15+/m1/s1.
What are the key properties of (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 320.19 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6949403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).