(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H12Br2ClNO3 — CID 100807758

IUPAC(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2C[C@H](Br)[C@H](Br)C[C@H]2C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C14H12Br2ClNO3/c15-9-4-7-8(5-10(9)16)14(21)18(13(7)20)11-3-6(17)1-2-12(11)19/h1-3,7-10,19H,4-5H2/t7-,8+,9-,10+
InChIKeyOKBLNMWQLLPRLT-YNFQOJQRSA-N
MW437.52 g/mol
LogP3.47
Rot. Bonds1

About (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 100807758) has the molecular formula C14H12Br2ClNO3 and a molecular weight of 437.52 g/mol. Its IUPAC name is (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID100807758
Molecular FormulaC14H12Br2ClNO3
Molecular Weight437.52 g/mol
Exact Mass434.89
IUPAC Name(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2C[C@H](Br)[C@H](Br)C[C@H]2C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C14H12Br2ClNO3/c15-9-4-7-8(5-10(9)16)14(21)18(13(7)20)11-3-6(17)1-2-12(11)19/h1-3,7-10,19H,4-5H2/t7-,8+,9-,10+
InChIKeyOKBLNMWQLLPRLT-YNFQOJQRSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 100807755
(1S,2S,6S,7S)-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98106931
1-(5-chloro-2-hydroxyphenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 20727648
(1S,2R,6S,7S,8R,10R)-4-(5-chloro-2-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715224
(3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98338104
(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7115541
(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1217273
2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2900372
(3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 715226
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277851
5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3114403
2-(2-amino-5-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512195

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 100807758) is (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2C[C@H](Br)[C@H](Br)C[C@H]2C(=O)N1c1cc(Cl)ccc1O.
What is the InChIKey of (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OKBLNMWQLLPRLT-YNFQOJQRSA-N. The full InChI is InChI=1S/C14H12Br2ClNO3/c15-9-4-7-8(5-10(9)16)14(21)18(13(7)20)11-3-6(17)1-2-12(11)19/h1-3,7-10,19H,4-5H2/t7-,8+,9-,10+.
What are the key properties of (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 437.52 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 100807758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).