9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

C13H12Cl2N2O3 — CID 90434495

IUPAC9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESO=c1c(-c2ccc(Cl)c(O)c2)c(Cl)n2n1CCOCC2
InChIInChI=1S/C13H12Cl2N2O3/c14-9-2-1-8(7-10(9)18)11-12(15)16-3-5-20-6-4-17(16)13(11)19/h1-2,7,18H,3-6H2
InChIKeyWYUYYUKEWXJQPF-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.36
Rot. Bonds1

About 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90434495) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90434495
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESO=c1c(-c2ccc(Cl)c(O)c2)c(Cl)n2n1CCOCC2
InChIInChI=1S/C13H12Cl2N2O3/c14-9-2-1-8(7-10(9)18)11-12(15)16-3-5-20-6-4-17(16)13(11)19/h1-2,7,18H,3-6H2
InChIKeyWYUYYUKEWXJQPF-UHFFFAOYSA-N
XLogP2.36
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90434495) is 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.
What is the SMILES notation for 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is O=c1c(-c2ccc(Cl)c(O)c2)c(Cl)n2n1CCOCC2.
What is the InChIKey of 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is WYUYYUKEWXJQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c14-9-2-1-8(7-10(9)18)11-12(15)16-3-5-20-6-4-17(16)13(11)19/h1-2,7,18H,3-6H2.
What are the key properties of 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 315.16 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 90434495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).