(11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine

C21H14ClNO2 — CID 89176218

IUPAC(11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine
SMILESO=Nc1cccc(/C=C2/c3ccccc3OCc3c(Cl)cccc32)c1
InChIInChI=1S/C21H14ClNO2/c22-20-9-4-8-16-18(12-14-5-3-6-15(11-14)23-24)17-7-1-2-10-21(17)25-13-19(16)20/h1-12H,13H2/b18-12+
InChIKeyMENTZQLUWXVVAM-LDADJPATSA-N
MW347.80 g/mol
LogP6.22
Rot. Bonds2

About (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine

(11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine (PubChem CID 89176218) has the molecular formula C21H14ClNO2 and a molecular weight of 347.80 g/mol. Its IUPAC name is (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine.

Molecular Properties

Compound Name(11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine
PubChem CID89176218
Molecular FormulaC21H14ClNO2
Molecular Weight347.80 g/mol
Exact Mass347.07
IUPAC Name(11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine
SMILESO=Nc1cccc(/C=C2/c3ccccc3OCc3c(Cl)cccc32)c1
InChIInChI=1S/C21H14ClNO2/c22-20-9-4-8-16-18(12-14-5-3-6-15(11-14)23-24)17-7-1-2-10-21(17)25-13-19(16)20/h1-12H,13H2/b18-12+
InChIKeyMENTZQLUWXVVAM-LDADJPATSA-N
XLogP6.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.80
LogP ≤ 56.22
H-Bond Donors ≤ 50
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 (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine?
The IUPAC name of (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine (CID 89176218) is (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine.
What is the SMILES notation for (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine?
The canonical SMILES for (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine is O=Nc1cccc(/C=C2/c3ccccc3OCc3c(Cl)cccc32)c1.
What is the InChIKey of (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine?
The InChIKey is MENTZQLUWXVVAM-LDADJPATSA-N. The full InChI is InChI=1S/C21H14ClNO2/c22-20-9-4-8-16-18(12-14-5-3-6-15(11-14)23-24)17-7-1-2-10-21(17)25-13-19(16)20/h1-12H,13H2/b18-12+.
What are the key properties of (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine?
(11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine has a molecular weight of 347.80 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-7-chloro-11-[(3-nitrosophenyl)methylidene]-6H-benzo[c][1]benzoxepine is sourced from PubChem (CID 89176218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).