1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone

C13H14BrNO2 — CID 15711973

IUPAC1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone
SMILESCC(=O)N1c2ccc(Br)cc2C2OC2C1(C)C
InChIInChI=1S/C13H14BrNO2/c1-7(16)15-10-5-4-8(14)6-9(10)11-12(17-11)13(15,2)3/h4-6,11-12H,1-3H3
InChIKeyIKPKMPPBXAPWDX-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.03
Rot. Bonds

About 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone

1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone (PubChem CID 15711973) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone
PubChem CID15711973
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone
SMILESCC(=O)N1c2ccc(Br)cc2C2OC2C1(C)C
InChIInChI=1S/C13H14BrNO2/c1-7(16)15-10-5-4-8(14)6-9(10)11-12(17-11)13(15,2)3/h4-6,11-12H,1-3H3
InChIKeyIKPKMPPBXAPWDX-UHFFFAOYSA-N
XLogP3.03
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone?
The IUPAC name of 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone (CID 15711973) is 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone?
The canonical SMILES for 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone is CC(=O)N1c2ccc(Br)cc2C2OC2C1(C)C.
What is the InChIKey of 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone?
The InChIKey is IKPKMPPBXAPWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-7(16)15-10-5-4-8(14)6-9(10)11-12(17-11)13(15,2)3/h4-6,11-12H,1-3H3.
What are the key properties of 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone?
1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone has a molecular weight of 296.16 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone is sourced from PubChem (CID 15711973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).