3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid

C16H9ClO5 — CID 59800201

IUPAC3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)c2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C16H9ClO5/c17-8-5-6-12-10(7-8)14(16(20)21)13(15(18)19)9-3-1-2-4-11(9)22-12/h1-7H,(H,18,19)(H,20,21)
InChIKeyVVTJGGAFLLEIRT-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.53
Rot. Bonds2

About 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid

3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid (PubChem CID 59800201) has the molecular formula C16H9ClO5 and a molecular weight of 316.70 g/mol. Its IUPAC name is 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid.

Molecular Properties

Compound Name3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
PubChem CID59800201
Molecular FormulaC16H9ClO5
Molecular Weight316.70 g/mol
Exact Mass316.01
IUPAC Name3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)c2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C16H9ClO5/c17-8-5-6-12-10(7-8)14(16(20)21)13(15(18)19)9-3-1-2-4-11(9)22-12/h1-7H,(H,18,19)(H,20,21)
InChIKeyVVTJGGAFLLEIRT-UHFFFAOYSA-N
XLogP3.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid?
The IUPAC name of 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid (CID 59800201) is 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid.
What is the SMILES notation for 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid?
The canonical SMILES for 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid is O=C(O)C1=C(C(=O)O)c2cc(Cl)ccc2Oc2ccccc21.
What is the InChIKey of 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid?
The InChIKey is VVTJGGAFLLEIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO5/c17-8-5-6-12-10(7-8)14(16(20)21)13(15(18)19)9-3-1-2-4-11(9)22-12/h1-7H,(H,18,19)(H,20,21).
What are the key properties of 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid?
3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid has a molecular weight of 316.70 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid is sourced from PubChem (CID 59800201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).