(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C12H18BrNO2 — CID 90477926

IUPAC(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCBr
InChIInChI=1S/C12H18BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h9-10H,1-8H2/t9-,10+
InChIKeySRPOBUPCZPCBAU-AOOOYVTPSA-N
MW288.19 g/mol
LogP2.34
Rot. Bonds4

About (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 90477926) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID90477926
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCBr
InChIInChI=1S/C12H18BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h9-10H,1-8H2/t9-,10+
InChIKeySRPOBUPCZPCBAU-AOOOYVTPSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512946
2-(5-bromopentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512925
2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512967
2-[5-(dimethylamino)pentyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 177117724
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114171092
2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 101060426
2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 61349607
2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11334177
2-(2-aminoethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 84658476
(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
CID 131855842
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium
CID 92541593

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 90477926) is (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCBr.
What is the InChIKey of (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SRPOBUPCZPCBAU-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H18BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h9-10H,1-8H2/t9-,10+.
What are the key properties of (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 288.19 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 90477926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).