8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one

C12H14BrNO2 — CID 71447398

IUPAC8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one
SMILESCCCN1C(=O)COCc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2/c1-2-5-14-11-6-10(13)4-3-9(11)7-16-8-12(14)15/h3-4,6H,2,5,7-8H2,1H3
InChIKeyUPZINFDUEMDNQJ-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.72
Rot. Bonds2

About 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one

8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one (PubChem CID 71447398) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one
PubChem CID71447398
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one
SMILESCCCN1C(=O)COCc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2/c1-2-5-14-11-6-10(13)4-3-9(11)7-16-8-12(14)15/h3-4,6H,2,5,7-8H2,1H3
InChIKeyUPZINFDUEMDNQJ-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one
CID 71728662
7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one
CID 71447397
1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one
CID 154827514
4-butylmorpholine-3,5-dione
CID 13156567
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
4-ethylmorpholine-3,5-dione
CID 15506865
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
6-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127147
7-bromo-1-(2-hydroxyethyl)-4-methyl-3H-quinoxalin-2-one
CID 117030398
4-octylmorpholine-3,5-dione
CID 70621864
4-[2-(4-bromophenoxy)ethyl]morpholine-3,5-dione
CID 54970412

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one (CID 71447398) is 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one is CCCN1C(=O)COCc2ccc(Br)cc21.
What is the InChIKey of 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one?
The InChIKey is UPZINFDUEMDNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-5-14-11-6-10(13)4-3-9(11)7-16-8-12(14)15/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one?
8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one has a molecular weight of 284.15 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71447398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).