8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid

C13H16BrNO3 — CID 122440164

IUPAC8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
SMILESCC(C)C1c2ccc(Br)cc2OCCN1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-8(2)12-10-4-3-9(14)7-11(10)18-6-5-15(12)13(16)17/h3-4,7-8,12H,5-6H2,1-2H3,(H,16,17)
InChIKeyIBPFPQQTQQGJTO-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.52
Rot. Bonds1

About 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid

8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid (PubChem CID 122440164) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid.

Molecular Properties

Compound Name8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
PubChem CID122440164
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
SMILESCC(C)C1c2ccc(Br)cc2OCCN1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-8(2)12-10-4-3-9(14)7-11(10)18-6-5-15(12)13(16)17/h3-4,7-8,12H,5-6H2,1-2H3,(H,16,17)
InChIKeyIBPFPQQTQQGJTO-UHFFFAOYSA-N
XLogP3.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid?
The IUPAC name of 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid (CID 122440164) is 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid.
What is the SMILES notation for 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid?
The canonical SMILES for 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid is CC(C)C1c2ccc(Br)cc2OCCN1C(=O)O.
What is the InChIKey of 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid?
The InChIKey is IBPFPQQTQQGJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(2)12-10-4-3-9(14)7-11(10)18-6-5-15(12)13(16)17/h3-4,7-8,12H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid?
8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid is sourced from PubChem (CID 122440164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).