benzo[b][1]benzoxepine-5-carboxylic acid

C15H10O3 — CID 101334283

IUPACbenzo[b][1]benzoxepine-5-carboxylic acid
SMILESO=C(O)C1=C[13c]2[13cH][13cH][13cH][13cH][13c]2Oc2ccccc21
InChIInChI=1S/C15H10O3/c16-15(17)12-9-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-9H,(H,16,17)/i1+1,3+1,5+1,7+1,10+1,13+1
InChIKeyBBBADFKCXHGXLZ-POZIOVJNSA-N
MW244.20 g/mol
LogP3.42
Rot. Bonds1

About benzo[b][1]benzoxepine-5-carboxylic acid

benzo[b][1]benzoxepine-5-carboxylic acid (PubChem CID 101334283) has the molecular formula C15H10O3 and a molecular weight of 244.20 g/mol. Its IUPAC name is benzo[b][1]benzoxepine-5-carboxylic acid.

Molecular Properties

Compound Namebenzo[b][1]benzoxepine-5-carboxylic acid
PubChem CID101334283
Molecular FormulaC15H10O3
Molecular Weight244.20 g/mol
Exact Mass244.08
IUPAC Namebenzo[b][1]benzoxepine-5-carboxylic acid
SMILESO=C(O)C1=C[13c]2[13cH][13cH][13cH][13cH][13c]2Oc2ccccc21
InChIInChI=1S/C15H10O3/c16-15(17)12-9-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-9H,(H,16,17)/i1+1,3+1,5+1,7+1,10+1,13+1
InChIKeyBBBADFKCXHGXLZ-POZIOVJNSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzoxepine-5-carboxylic acid?
The IUPAC name of benzo[b][1]benzoxepine-5-carboxylic acid (CID 101334283) is benzo[b][1]benzoxepine-5-carboxylic acid.
What is the SMILES notation for benzo[b][1]benzoxepine-5-carboxylic acid?
The canonical SMILES for benzo[b][1]benzoxepine-5-carboxylic acid is O=C(O)C1=C[13c]2[13cH][13cH][13cH][13cH][13c]2Oc2ccccc21.
What is the InChIKey of benzo[b][1]benzoxepine-5-carboxylic acid?
The InChIKey is BBBADFKCXHGXLZ-POZIOVJNSA-N. The full InChI is InChI=1S/C15H10O3/c16-15(17)12-9-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-9H,(H,16,17)/i1+1,3+1,5+1,7+1,10+1,13+1.
What are the key properties of benzo[b][1]benzoxepine-5-carboxylic acid?
benzo[b][1]benzoxepine-5-carboxylic acid has a molecular weight of 244.20 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzoxepine-5-carboxylic acid is sourced from PubChem (CID 101334283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).