6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one

C13H14BrNO2 — CID 117007506

IUPAC6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Br)cc2N1C1CCCC1
InChIInChI=1S/C13H14BrNO2/c14-9-5-6-12-11(7-9)15(13(16)8-17-12)10-3-1-2-4-10/h5-7,10H,1-4,8H2
InChIKeyIJROLUBLKGAIQK-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.12
Rot. Bonds1

About 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one

6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one (PubChem CID 117007506) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one
PubChem CID117007506
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Br)cc2N1C1CCCC1
InChIInChI=1S/C13H14BrNO2/c14-9-5-6-12-11(7-9)15(13(16)8-17-12)10-3-1-2-4-10/h5-7,10H,1-4,8H2
InChIKeyIJROLUBLKGAIQK-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one
CID 53152591
9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one
CID 84643055
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-(methylamino)-4-piperidin-4-yl-1,4-benzoxazin-3-one
CID 115118403
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one
CID 62478178
6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
CID 63628396
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
7-bromo-1-cyclopropyl-4-methyl-3H-quinoxalin-2-one
CID 117006372
3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640204

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one (CID 117007506) is 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one is O=C1COc2ccc(Br)cc2N1C1CCCC1.
What is the InChIKey of 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one?
The InChIKey is IJROLUBLKGAIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-9-5-6-12-11(7-9)15(13(16)8-17-12)10-3-1-2-4-10/h5-7,10H,1-4,8H2.
What are the key properties of 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one?
6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one has a molecular weight of 296.16 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 117007506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).