1-benzoxepine-9-carboxylic acid

C11H8O3 — CID 174572511

IUPAC1-benzoxepine-9-carboxylic acid
SMILESO=C(O)c1cccc2c1OC=CC=C2
InChIInChI=1S/C11H8O3/c12-11(13)9-6-3-5-8-4-1-2-7-14-10(8)9/h1-7H,(H,12,13)
InChIKeyYCCOTMLIJRKOLV-UHFFFAOYSA-N
MW188.18 g/mol
LogP2.30
Rot. Bonds1

About 1-benzoxepine-9-carboxylic acid

1-benzoxepine-9-carboxylic acid (PubChem CID 174572511) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-benzoxepine-9-carboxylic acid.

Molecular Properties

Compound Name1-benzoxepine-9-carboxylic acid
PubChem CID174572511
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name1-benzoxepine-9-carboxylic acid
SMILESO=C(O)c1cccc2c1OC=CC=C2
InChIInChI=1S/C11H8O3/c12-11(13)9-6-3-5-8-4-1-2-7-14-10(8)9/h1-7H,(H,12,13)
InChIKeyYCCOTMLIJRKOLV-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzoxepine-9-carboxylic acid?
The IUPAC name of 1-benzoxepine-9-carboxylic acid (CID 174572511) is 1-benzoxepine-9-carboxylic acid.
What is the SMILES notation for 1-benzoxepine-9-carboxylic acid?
The canonical SMILES for 1-benzoxepine-9-carboxylic acid is O=C(O)c1cccc2c1OC=CC=C2.
What is the InChIKey of 1-benzoxepine-9-carboxylic acid?
The InChIKey is YCCOTMLIJRKOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c12-11(13)9-6-3-5-8-4-1-2-7-14-10(8)9/h1-7H,(H,12,13).
What are the key properties of 1-benzoxepine-9-carboxylic acid?
1-benzoxepine-9-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoxepine-9-carboxylic acid is sourced from PubChem (CID 174572511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).