3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one

C18H15ClN2O2 — CID 69364022

IUPAC3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one
SMILESCN(C)N=CC=C1C(=O)c2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C18H15ClN2O2/c1-21(2)20-10-9-14-13-5-3-4-6-16(13)23-17-8-7-12(19)11-15(17)18(14)22/h3-11H,1-2H3
InChIKeyHYDVXNLXHMTKJA-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.26
Rot. Bonds2

About 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one

3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one (PubChem CID 69364022) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one.

Molecular Properties

Compound Name3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one
PubChem CID69364022
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one
SMILESCN(C)N=CC=C1C(=O)c2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C18H15ClN2O2/c1-21(2)20-10-9-14-13-5-3-4-6-16(13)23-17-8-7-12(19)11-15(17)18(14)22/h3-11H,1-2H3
InChIKeyHYDVXNLXHMTKJA-UHFFFAOYSA-N
XLogP4.26
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one?
The IUPAC name of 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one (CID 69364022) is 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one.
What is the SMILES notation for 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one?
The canonical SMILES for 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one is CN(C)N=CC=C1C(=O)c2cc(Cl)ccc2Oc2ccccc21.
What is the InChIKey of 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one?
The InChIKey is HYDVXNLXHMTKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-21(2)20-10-9-14-13-5-3-4-6-16(13)23-17-8-7-12(19)11-15(17)18(14)22/h3-11H,1-2H3.
What are the key properties of 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one?
3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one has a molecular weight of 326.78 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one is sourced from PubChem (CID 69364022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).