3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one

C20H16N2O2 — CID 11962713

IUPAC3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESNc1ccccc1Nc1ccc2c(c1)OCc1ccccc1C2=O
InChIInChI=1S/C20H16N2O2/c21-17-7-3-4-8-18(17)22-14-9-10-16-19(11-14)24-12-13-5-1-2-6-15(13)20(16)23/h1-11,22H,12,21H2
InChIKeyOGGQAJXJSKXUJD-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.14
Rot. Bonds2

About 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one

3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 11962713) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID11962713
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESNc1ccccc1Nc1ccc2c(c1)OCc1ccccc1C2=O
InChIInChI=1S/C20H16N2O2/c21-17-7-3-4-8-18(17)22-14-9-10-16-19(11-14)24-12-13-5-1-2-6-15(13)20(16)23/h1-11,22H,12,21H2
InChIKeyOGGQAJXJSKXUJD-UHFFFAOYSA-N
XLogP4.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one (CID 11962713) is 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one is Nc1ccccc1Nc1ccc2c(c1)OCc1ccccc1C2=O.
What is the InChIKey of 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is OGGQAJXJSKXUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c21-17-7-3-4-8-18(17)22-14-9-10-16-19(11-14)24-12-13-5-1-2-6-15(13)20(16)23/h1-11,22H,12,21H2.
What are the key properties of 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one?
3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 316.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 11962713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).