3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C13H13BrN2O3 — CID 102689183

IUPAC3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc(Br)c(N2C(=O)C3CCC(O3)C2=O)cc1N
InChIInChI=1S/C13H13BrN2O3/c1-6-4-7(14)9(5-8(6)15)16-12(17)10-2-3-11(19-10)13(16)18/h4-5,10-11H,2-3,15H2,1H3
InChIKeyNMIUTPUGMFMKMK-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.76
Rot. Bonds1

About 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689183) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689183
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc(Br)c(N2C(=O)C3CCC(O3)C2=O)cc1N
InChIInChI=1S/C13H13BrN2O3/c1-6-4-7(14)9(5-8(6)15)16-12(17)10-2-3-11(19-10)13(16)18/h4-5,10-11H,2-3,15H2,1H3
InChIKeyNMIUTPUGMFMKMK-UHFFFAOYSA-N
XLogP1.76
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689126
1-(5-amino-2-bromo-4-methylphenyl)pyrrolidine-2,5-dione
CID 104815174
3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689766
1-(5-amino-2-bromo-4-methylphenyl)pyrrolidin-2-one
CID 104815334
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690064
3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689122
3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689785
3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689123
3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102820742
4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline
CID 104815331
1-(5-amino-2,4-dimethylphenyl)-4-methylpiperidine-2,6-dione
CID 104757669
3-amino-1-(2-bromo-5-chloro-4-methylphenyl)azetidin-2-one
CID 104725658

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689183) is 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1cc(Br)c(N2C(=O)C3CCC(O3)C2=O)cc1N.
What is the InChIKey of 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is NMIUTPUGMFMKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-6-4-7(14)9(5-8(6)15)16-12(17)10-2-3-11(19-10)13(16)18/h4-5,10-11H,2-3,15H2,1H3.
What are the key properties of 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 325.16 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-bromo-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).