(11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid

C18H13NO3 — CID 69017637

IUPAC(11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid
SMILESC/C(C#N)=C1/c2ccccc2COc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H13NO3/c1-11(9-19)17-14-5-3-2-4-13(14)10-22-16-8-12(18(20)21)6-7-15(16)17/h2-8H,10H2,1H3,(H,20,21)/b17-11+
InChIKeyXEJBTCYTHSSQLL-GZTJUZNOSA-N
MW291.31 g/mol
LogP3.62
Rot. Bonds1

About (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid

(11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid (PubChem CID 69017637) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid
PubChem CID69017637
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name(11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid
SMILESC/C(C#N)=C1/c2ccccc2COc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H13NO3/c1-11(9-19)17-14-5-3-2-4-13(14)10-22-16-8-12(18(20)21)6-7-15(16)17/h2-8H,10H2,1H3,(H,20,21)/b17-11+
InChIKeyXEJBTCYTHSSQLL-GZTJUZNOSA-N
XLogP3.62
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid?
The IUPAC name of (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid (CID 69017637) is (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid.
What is the SMILES notation for (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid?
The canonical SMILES for (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid is C/C(C#N)=C1/c2ccccc2COc2cc(C(=O)O)ccc21.
What is the InChIKey of (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid?
The InChIKey is XEJBTCYTHSSQLL-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H13NO3/c1-11(9-19)17-14-5-3-2-4-13(14)10-22-16-8-12(18(20)21)6-7-15(16)17/h2-8H,10H2,1H3,(H,20,21)/b17-11+.
What are the key properties of (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid?
(11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(1-cyanoethylidene)-6H-benzo[c][1]benzoxepine-3-carboxylic acid is sourced from PubChem (CID 69017637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).