3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one

C13H9F2N3O5 — CID 151265905

IUPAC3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one
SMILESCc1noc(C(F)(F)C2(O)C(=O)Nc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C13H9F2N3O5/c1-6-9(18(21)22)10(23-17-6)13(14,15)12(20)7-4-2-3-5-8(7)16-11(12)19/h2-5,20H,1H3,(H,16,19)
InChIKeyNVIJLPUBKYJAIR-UHFFFAOYSA-N
MW325.23 g/mol
LogP1.82
Rot. Bonds3

About 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one

3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one (PubChem CID 151265905) has the molecular formula C13H9F2N3O5 and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one
PubChem CID151265905
Molecular FormulaC13H9F2N3O5
Molecular Weight325.23 g/mol
Exact Mass325.05
IUPAC Name3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one
SMILESCc1noc(C(F)(F)C2(O)C(=O)Nc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C13H9F2N3O5/c1-6-9(18(21)22)10(23-17-6)13(14,15)12(20)7-4-2-3-5-8(7)16-11(12)19/h2-5,20H,1H3,(H,16,19)
InChIKeyNVIJLPUBKYJAIR-UHFFFAOYSA-N
XLogP1.82
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 51.82
H-Bond Donors ≤ 52
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 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one?
The IUPAC name of 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one (CID 151265905) is 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one is Cc1noc(C(F)(F)C2(O)C(=O)Nc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one?
The InChIKey is NVIJLPUBKYJAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O5/c1-6-9(18(21)22)10(23-17-6)13(14,15)12(20)7-4-2-3-5-8(7)16-11(12)19/h2-5,20H,1H3,(H,16,19).
What are the key properties of 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one?
3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one has a molecular weight of 325.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 151265905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).