4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione

C8H9NO2 — CID 45040504

IUPAC4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione
SMILES[2H]C1=C([2H])C([2H])([2H])C2C(=O)NC(=O)C2C1([2H])[2H]
InChIInChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/i1D,2D,3D2,4D2
InChIKeyCIFFBTOJCKSRJY-TZCZJOIZSA-N
MW157.20 g/mol
LogP0.23
Rot. Bonds

About 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione

4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 45040504) has the molecular formula C8H9NO2 and a molecular weight of 157.20 g/mol. Its IUPAC name is 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione
PubChem CID45040504
Molecular FormulaC8H9NO2
Molecular Weight157.20 g/mol
Exact Mass157.10
IUPAC Name4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione
SMILES[2H]C1=C([2H])C([2H])([2H])C2C(=O)NC(=O)C2C1([2H])[2H]
InChIInChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/i1D,2D,3D2,4D2
InChIKeyCIFFBTOJCKSRJY-TZCZJOIZSA-N
XLogP0.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione with MolForge

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Related Compounds

1,2,3,6-Tetrahydrophthalimide
CID 6808
cis-1,2,3,6-Tetrahydrophthalimide
CID 92888
4a,8a-(Methaniminomethano)naphthalene-9,11-dione, 1,4,5,8-tetrahydro-
CID 27962
3-(Prop-2-en-1-yl)pyrrolidine-2,5-dione
CID 14694512
SD 217595
CID 10466690
5-Methyl-3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione
CID 280950
2-Ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 601567
1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-2H-isoindole-2-carbonitrile
CID 19760430
N-Propyl-4-cyclohexene-1,2-dicarboximide
CID 16236
2-Hydroxy-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 250689
Dihydrophthal-imide
CID 12211561
3a,4,5,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione
CID 15277982

Frequently Asked Questions

What is the IUPAC name of 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione (CID 45040504) is 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione is [2H]C1=C([2H])C([2H])([2H])C2C(=O)NC(=O)C2C1([2H])[2H].
What is the InChIKey of 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is CIFFBTOJCKSRJY-TZCZJOIZSA-N. The full InChI is InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/i1D,2D,3D2,4D2.
What are the key properties of 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione?
4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 157.20 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,6,7,7-hexadeuterio-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 45040504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).