6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione

C16H16ClNO4 — CID 128837210

IUPAC6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione
SMILESO=C1CC2(CCC2)C(=O)N1Cc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H16ClNO4/c17-11-7-13-12(21-4-5-22-13)6-10(11)9-18-14(19)8-16(15(18)20)2-1-3-16/h6-7H,1-5,8-9H2
InChIKeyOTGQWDCMMMRNCY-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.54
Rot. Bonds2

About 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione

6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione (PubChem CID 128837210) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione.

Molecular Properties

Compound Name6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione
PubChem CID128837210
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione
SMILESO=C1CC2(CCC2)C(=O)N1Cc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H16ClNO4/c17-11-7-13-12(21-4-5-22-13)6-10(11)9-18-14(19)8-16(15(18)20)2-1-3-16/h6-7H,1-5,8-9H2
InChIKeyOTGQWDCMMMRNCY-UHFFFAOYSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione?
The IUPAC name of 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione (CID 128837210) is 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione.
What is the SMILES notation for 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione?
The canonical SMILES for 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione is O=C1CC2(CCC2)C(=O)N1Cc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione?
The InChIKey is OTGQWDCMMMRNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c17-11-7-13-12(21-4-5-22-13)6-10(11)9-18-14(19)8-16(15(18)20)2-1-3-16/h6-7H,1-5,8-9H2.
What are the key properties of 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione?
6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione has a molecular weight of 321.76 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione is sourced from PubChem (CID 128837210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).