(3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H16ClNO4 — CID 8581196

IUPAC(3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C17H16ClNO4/c18-12-5-10(15-11(6-12)8-22-9-23-15)7-19-16(20)13-3-1-2-4-14(13)17(19)21/h1-2,5-6,13-14H,3-4,7-9H2/t13-,14-/m1/s1
InChIKeyZFXQBNPRVYACOX-ZIAGYGMSSA-N
MW333.77 g/mol
LogP2.66
Rot. Bonds2

About (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 8581196) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID8581196
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name(3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C17H16ClNO4/c18-12-5-10(15-11(6-12)8-22-9-23-15)7-19-16(20)13-3-1-2-4-14(13)17(19)21/h1-2,5-6,13-14H,3-4,7-9H2/t13-,14-/m1/s1
InChIKeyZFXQBNPRVYACOX-ZIAGYGMSSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321824
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79178738
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635259
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride
CID 18528283
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole
CID 84587319
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 75523006
(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97319056
(5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 2106336
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117354002

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 8581196) is (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZFXQBNPRVYACOX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H16ClNO4/c18-12-5-10(15-11(6-12)8-22-9-23-15)7-19-16(20)13-3-1-2-4-14(13)17(19)21/h1-2,5-6,13-14H,3-4,7-9H2/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 333.77 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 8581196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).