(3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H12ClNO3 — CID 715226

IUPAC(3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(Cl)cc1O
InChIInChI=1S/C14H12ClNO3/c15-8-5-6-11(12(17)7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2/t9-,10+
InChIKeyVOIQGFKCZWLILA-AOOOYVTPSA-N
MW277.71 g/mol
LogP2.50
Rot. Bonds1

About (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 715226) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID715226
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name(3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(Cl)cc1O
InChIInChI=1S/C14H12ClNO3/c15-8-5-6-11(12(17)7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2/t9-,10+
InChIKeyVOIQGFKCZWLILA-AOOOYVTPSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2900372
(1R,2R,6R,7R)-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98168615
(3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 27895026
(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
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406042
(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807758
2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 64782040
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile
CID 104962986
1-(5-chloro-2-hydroxyphenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 20727648
(3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14171658
2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 81273690
2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4622011

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 715226) is (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(Cl)cc1O.
What is the InChIKey of (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VOIQGFKCZWLILA-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-8-5-6-11(12(17)7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2/t9-,10+.
What are the key properties of (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 277.71 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 715226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).