8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid

C11H11ClO4 — CID 83672375

IUPAC8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
SMILESO=C(O)C1(O)CCCOc2cc(Cl)ccc21
InChIInChI=1S/C11H11ClO4/c12-7-2-3-8-9(6-7)16-5-1-4-11(8,15)10(13)14/h2-3,6,15H,1,4-5H2,(H,13,14)
InChIKeySIEBWAIYZJULFT-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.78
Rot. Bonds1

About 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid

8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid (PubChem CID 83672375) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid.

Molecular Properties

Compound Name8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
PubChem CID83672375
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
SMILESO=C(O)C1(O)CCCOc2cc(Cl)ccc21
InChIInChI=1S/C11H11ClO4/c12-7-2-3-8-9(6-7)16-5-1-4-11(8,15)10(13)14/h2-3,6,15H,1,4-5H2,(H,13,14)
InChIKeySIEBWAIYZJULFT-UHFFFAOYSA-N
XLogP1.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid?
The IUPAC name of 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid (CID 83672375) is 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid.
What is the SMILES notation for 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid?
The canonical SMILES for 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid is O=C(O)C1(O)CCCOc2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid?
The InChIKey is SIEBWAIYZJULFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-7-2-3-8-9(6-7)16-5-1-4-11(8,15)10(13)14/h2-3,6,15H,1,4-5H2,(H,13,14).
What are the key properties of 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid?
8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid has a molecular weight of 242.66 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid is sourced from PubChem (CID 83672375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).