8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

C13H10Cl2FN3O4 — CID 90434548

IUPAC8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESO=c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)c(F)n2n1CCOCC2
InChIInChI=1S/C13H10Cl2FN3O4/c14-8-6-9(15)10(19(21)22)5-7(8)11-12(16)17-1-3-23-4-2-18(17)13(11)20/h5-6H,1-4H2
InChIKeyLYWSALYYLFVYTL-UHFFFAOYSA-N
MW362.14 g/mol
LogP2.70
Rot. Bonds2

About 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90434548) has the molecular formula C13H10Cl2FN3O4 and a molecular weight of 362.14 g/mol. Its IUPAC name is 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90434548
Molecular FormulaC13H10Cl2FN3O4
Molecular Weight362.14 g/mol
Exact Mass361.00
IUPAC Name8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESO=c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)c(F)n2n1CCOCC2
InChIInChI=1S/C13H10Cl2FN3O4/c14-8-6-9(15)10(19(21)22)5-7(8)11-12(16)17-1-3-23-4-2-18(17)13(11)20/h5-6H,1-4H2
InChIKeyLYWSALYYLFVYTL-UHFFFAOYSA-N
XLogP2.70
TPSA79.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90434548) is 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.
What is the SMILES notation for 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is O=c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)c(F)n2n1CCOCC2.
What is the InChIKey of 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is LYWSALYYLFVYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN3O4/c14-8-6-9(15)10(19(21)22)5-7(8)11-12(16)17-1-3-23-4-2-18(17)13(11)20/h5-6H,1-4H2.
What are the key properties of 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 362.14 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 90434548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).