tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate

C14H14BrNO3 — CID 68759162

IUPACtert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=NOc2ccccc2C=C1Br
InChIInChI=1S/C14H14BrNO3/c1-14(2,3)18-13(17)12-10(15)8-9-6-4-5-7-11(9)19-16-12/h4-8H,1-3H3
InChIKeyZWTVUTHRQMBAHP-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate

tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate (PubChem CID 68759162) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate
PubChem CID68759162
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Nametert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=NOc2ccccc2C=C1Br
InChIInChI=1S/C14H14BrNO3/c1-14(2,3)18-13(17)12-10(15)8-9-6-4-5-7-11(9)19-16-12/h4-8H,1-3H3
InChIKeyZWTVUTHRQMBAHP-UHFFFAOYSA-N
XLogP3.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate?
The IUPAC name of tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate (CID 68759162) is tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate is CC(C)(C)OC(=O)C1=NOc2ccccc2C=C1Br.
What is the InChIKey of tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate?
The InChIKey is ZWTVUTHRQMBAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-14(2,3)18-13(17)12-10(15)8-9-6-4-5-7-11(9)19-16-12/h4-8H,1-3H3.
What are the key properties of tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate?
tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate has a molecular weight of 324.17 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-1,2-benzoxazepine-3-carboxylate is sourced from PubChem (CID 68759162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).