(3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H16ClNO4 — CID 30000940

IUPAC(3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO4/c18-13-7-10(8-14-15(13)23-6-5-22-14)9-19-16(20)11-3-1-2-4-12(11)17(19)21/h1-2,7-8,11-12H,3-6,9H2/t11-,12+
InChIKeyNUYJFAANHUAJJL-TXEJJXNPSA-N
MW333.77 g/mol
LogP2.56
Rot. Bonds2

About (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 30000940) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID30000940
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name(3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO4/c18-13-7-10(8-14-15(13)23-6-5-22-14)9-19-16(20)11-3-1-2-4-12(11)17(19)21/h1-2,7-8,11-12H,3-6,9H2/t11-,12+
InChIKeyNUYJFAANHUAJJL-TXEJJXNPSA-N
XLogP2.56
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 ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 30000940) is (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NUYJFAANHUAJJL-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H16ClNO4/c18-13-7-10(8-14-15(13)23-6-5-22-14)9-19-16(20)11-3-1-2-4-12(11)17(19)21/h1-2,7-8,11-12H,3-6,9H2/t11-,12+.
What are the key properties of (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 333.77 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 30000940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).