3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one

C15H8Cl2N2O3 — CID 11450474

IUPAC3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C15H8Cl2N2O3/c16-11-5-1-9(2-6-11)13-14(19-22-15(20)21-18-13)10-3-7-12(17)8-4-10/h1-8H
InChIKeyJWEKTXZXYYVKJT-UHFFFAOYSA-N
MW335.15 g/mol
LogP4.27
Rot. Bonds2

About 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one

3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one (PubChem CID 11450474) has the molecular formula C15H8Cl2N2O3 and a molecular weight of 335.15 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one
PubChem CID11450474
Molecular FormulaC15H8Cl2N2O3
Molecular Weight335.15 g/mol
Exact Mass333.99
IUPAC Name3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C15H8Cl2N2O3/c16-11-5-1-9(2-6-11)13-14(19-22-15(20)21-18-13)10-3-7-12(17)8-4-10/h1-8H
InChIKeyJWEKTXZXYYVKJT-UHFFFAOYSA-N
XLogP4.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
CID 171131858
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394
3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one
CID 685391
3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one
CID 130679253
3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 3736691
(4Z)-3-(4-chlorophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135472384
1-chloro-4-(4-chlorophenyl)benzene;ruthenium
CID 159976594
[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 5290247
3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one
CID 155811883
1,4-bis(4-chlorophenyl)furo[3,4-c]furan-3,6-dione
CID 12695053
3,4,5-trichloro-6-(4-chlorophenyl)pyridazine
CID 19375464
4-amino-7,9-bis(4-chlorophenyl)-2,8-dioxa-3-azaspiro[4.5]deca-3,6,9-trien-1-one
CID 11069119

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one?
The IUPAC name of 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one (CID 11450474) is 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one?
The canonical SMILES for 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one is O=C1ON=C(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one?
The InChIKey is JWEKTXZXYYVKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N2O3/c16-11-5-1-9(2-6-11)13-14(19-22-15(20)21-18-13)10-3-7-12(17)8-4-10/h1-8H.
What are the key properties of 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one?
3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one has a molecular weight of 335.15 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one is sourced from PubChem (CID 11450474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).