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

C20H14N2O3 — CID 89195102

IUPAC3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=Nc1cccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1
InChIInChI=1S/C20H14N2O3/c23-20-17-7-2-1-4-13(17)12-25-19-11-15(8-9-18(19)20)21-14-5-3-6-16(10-14)22-24/h1-11,21H,12H2
InChIKeySLISNXYXZKMPFQ-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.95
Rot. Bonds3

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

3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 89195102) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID89195102
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=Nc1cccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1
InChIInChI=1S/C20H14N2O3/c23-20-17-7-2-1-4-13(17)12-25-19-11-15(8-9-18(19)20)21-14-5-3-6-16(10-14)22-24/h1-11,21H,12H2
InChIKeySLISNXYXZKMPFQ-UHFFFAOYSA-N
XLogP4.95
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one (CID 89195102) is 3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one is O=Nc1cccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1.
What is the InChIKey of 3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is SLISNXYXZKMPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c23-20-17-7-2-1-4-13(17)12-25-19-11-15(8-9-18(19)20)21-14-5-3-6-16(10-14)22-24/h1-11,21H,12H2.
What are the key properties of 3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one?
3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 330.34 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrosoanilino)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 89195102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).