6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione

C15H17BrN2O3 — CID 65158312

IUPAC6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(C(Br)CCC3CCCO3)cc2[nH]c1=O
InChIInChI=1S/C15H17BrN2O3/c16-11(5-4-10-2-1-7-21-10)9-3-6-12-13(8-9)18-15(20)14(19)17-12/h3,6,8,10-11H,1-2,4-5,7H2,(H,17,19)(H,18,20)
InChIKeyBNKLWBIVVZWOOV-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.61
Rot. Bonds4

About 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione

6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 65158312) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID65158312
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(C(Br)CCC3CCCO3)cc2[nH]c1=O
InChIInChI=1S/C15H17BrN2O3/c16-11(5-4-10-2-1-7-21-10)9-3-6-12-13(8-9)18-15(20)14(19)17-12/h3,6,8,10-11H,1-2,4-5,7H2,(H,17,19)(H,18,20)
InChIKeyBNKLWBIVVZWOOV-UHFFFAOYSA-N
XLogP2.61
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65158100
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
CID 65158117
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
CID 65158164
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096710
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxane
CID 63952188
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
CID 63953795
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
CID 63951386
6-[bromo(cyclohexyl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 61098910
6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 65158057

Frequently Asked Questions

What is the IUPAC name of 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione (CID 65158312) is 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(C(Br)CCC3CCCO3)cc2[nH]c1=O.
What is the InChIKey of 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is BNKLWBIVVZWOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c16-11(5-4-10-2-1-7-21-10)9-3-6-12-13(8-9)18-15(20)14(19)17-12/h3,6,8,10-11H,1-2,4-5,7H2,(H,17,19)(H,18,20).
What are the key properties of 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 353.22 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 65158312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).