3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C16H17BrN2O4 — CID 7610951

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H17BrN2O4/c17-11-8-13-12(22-5-6-23-13)7-10(11)9-19-14(20)16(18-15(19)21)3-1-2-4-16/h7-8H,1-6,9H2,(H,18,21)
InChIKeyYVZCOJXTPHTCGF-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.58
Rot. Bonds2

About 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 7610951) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID7610951
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H17BrN2O4/c17-11-8-13-12(22-5-6-23-13)7-10(11)9-19-14(20)16(18-15(19)21)3-1-2-4-16/h7-8H,1-6,9H2,(H,18,21)
InChIKeyYVZCOJXTPHTCGF-UHFFFAOYSA-N
XLogP2.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 7610951) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is YVZCOJXTPHTCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c17-11-8-13-12(22-5-6-23-13)7-10(11)9-19-14(20)16(18-15(19)21)3-1-2-4-16/h7-8H,1-6,9H2,(H,18,21).
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 381.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 7610951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).