1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C15H12O3 — CID 57260463

IUPAC1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)C1=CC=C2OC=C3C=CC=CC3C=C2C1
InChIInChI=1S/C15H12O3/c16-15(17)11-5-6-14-13(8-11)7-10-3-1-2-4-12(10)9-18-14/h1-7,9-10H,8H2,(H,16,17)
InChIKeyIBTULTJVOOFJGN-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.87
Rot. Bonds1

About 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 57260463) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID57260463
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)C1=CC=C2OC=C3C=CC=CC3C=C2C1
InChIInChI=1S/C15H12O3/c16-15(17)11-5-6-14-13(8-11)7-10-3-1-2-4-12(10)9-18-14/h1-7,9-10H,8H2,(H,16,17)
InChIKeyIBTULTJVOOFJGN-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 57260463) is 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)C1=CC=C2OC=C3C=CC=CC3C=C2C1.
What is the InChIKey of 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is IBTULTJVOOFJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c16-15(17)11-5-6-14-13(8-11)7-10-3-1-2-4-12(10)9-18-14/h1-7,9-10H,8H2,(H,16,17).
What are the key properties of 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10a-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 57260463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).