(7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane

C16H16BrNO3 — CID 159660048

IUPAC(7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
SMILESC.Cc1cc(N2C(=O)C3C4C=CC(O4)[C@H]3C2=O)ccc1Br
InChIInChI=1S/C15H12BrNO3.CH4/c1-7-6-8(2-3-9(7)16)17-14(18)12-10-4-5-11(20-10)13(12)15(17)19;/h2-6,10-13H,1H3;1H4/t10?,11?,12-,13?;/m1./s1
InChIKeyMSRKJTVCHMFSDQ-ZQRAKIMKSA-N
MW350.21 g/mol
LogP2.84
Rot. Bonds1

About (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane

(7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane (PubChem CID 159660048) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane.

Molecular Properties

Compound Name(7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
PubChem CID159660048
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name(7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
SMILESC.Cc1cc(N2C(=O)C3C4C=CC(O4)[C@H]3C2=O)ccc1Br
InChIInChI=1S/C15H12BrNO3.CH4/c1-7-6-8(2-3-9(7)16)17-14(18)12-10-4-5-11(20-10)13(12)15(17)19;/h2-6,10-13H,1H3;1H4/t10?,11?,12-,13?;/m1./s1
InChIKeyMSRKJTVCHMFSDQ-ZQRAKIMKSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7R)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376421
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
(3aR,4S,7S,7aR)-2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068442
(3aS,4R,7R,7aS)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98171097
(3aR,4S,7S,7aR)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98049228
(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 749867
(7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
CID 159061016
(3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane
CID 160727901
(1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 69106066
(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 1489201
2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 4990142

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane?
The IUPAC name of (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane (CID 159660048) is (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane.
What is the SMILES notation for (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane?
The canonical SMILES for (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane is C.Cc1cc(N2C(=O)C3C4C=CC(O4)[C@H]3C2=O)ccc1Br.
What is the InChIKey of (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane?
The InChIKey is MSRKJTVCHMFSDQ-ZQRAKIMKSA-N. The full InChI is InChI=1S/C15H12BrNO3.CH4/c1-7-6-8(2-3-9(7)16)17-14(18)12-10-4-5-11(20-10)13(12)15(17)19;/h2-6,10-13H,1H3;1H4/t10?,11?,12-,13?;/m1./s1.
What are the key properties of (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane?
(7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane has a molecular weight of 350.21 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane is sourced from PubChem (CID 159660048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).