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

C14H12ClNO3 — CID 2870981

IUPAC5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1c1cccc(O)c1
InChIInChI=1S/C14H12ClNO3/c15-8-4-5-11-12(6-8)14(19)16(13(11)18)9-2-1-3-10(17)7-9/h1-4,7,11-12,17H,5-6H2
InChIKeyNZJUGDZKTWNUIE-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.41
Rot. Bonds1

About 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2870981) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2870981
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1c1cccc(O)c1
InChIInChI=1S/C14H12ClNO3/c15-8-4-5-11-12(6-8)14(19)16(13(11)18)9-2-1-3-10(17)7-9/h1-4,7,11-12,17H,5-6H2
InChIKeyNZJUGDZKTWNUIE-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 866454
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6952927
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210
(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
CID 6543388
4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 873987
(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 802566
2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine
CID 6556236
(3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 713562
2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 139637939
1-(3-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037815
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2870981) is 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=C(Cl)CC2C(=O)N1c1cccc(O)c1.
What is the InChIKey of 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NZJUGDZKTWNUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-8-4-5-11-12(6-8)14(19)16(13(11)18)9-2-1-3-10(17)7-9/h1-4,7,11-12,17H,5-6H2.
What are the key properties of 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 277.71 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2870981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).