3,3-difluoro-5-nitro-1H-indol-2-one

C16H8F4N4O6 — CID 139059513

IUPAC3,3-difluoro-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C1(F)F.O=C1Nc2ccc([N+](=O)[O-])cc2C1(F)F
InChIInChI=1S/2C8H4F2N2O3/c2*9-8(10)5-3-4(12(14)15)1-2-6(5)11-7(8)13/h2*1-3H,(H,11,13)
InChIKeyPSDGQZWIFFGALL-UHFFFAOYSA-N
MW428.25 g/mol
LogP3.28
Rot. Bonds2

About 3,3-difluoro-5-nitro-1H-indol-2-one

3,3-difluoro-5-nitro-1H-indol-2-one (PubChem CID 139059513) has the molecular formula C16H8F4N4O6 and a molecular weight of 428.25 g/mol. Its IUPAC name is 3,3-difluoro-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-nitro-1H-indol-2-one
PubChem CID139059513
Molecular FormulaC16H8F4N4O6
Molecular Weight428.25 g/mol
Exact Mass428.04
IUPAC Name3,3-difluoro-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C1(F)F.O=C1Nc2ccc([N+](=O)[O-])cc2C1(F)F
InChIInChI=1S/2C8H4F2N2O3/c2*9-8(10)5-3-4(12(14)15)1-2-6(5)11-7(8)13/h2*1-3H,(H,11,13)
InChIKeyPSDGQZWIFFGALL-UHFFFAOYSA-N
XLogP3.28
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.28
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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Related Compounds

3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2966150
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7455459
5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
CID 3921071
3,3-difluoro-5-propan-2-yl-1H-indol-2-one
CID 119054250
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one
CID 2966203
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one
CID 70681024
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-nitro-1H-indol-2-one?
The IUPAC name of 3,3-difluoro-5-nitro-1H-indol-2-one (CID 139059513) is 3,3-difluoro-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3,3-difluoro-5-nitro-1H-indol-2-one?
The canonical SMILES for 3,3-difluoro-5-nitro-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C1(F)F.O=C1Nc2ccc([N+](=O)[O-])cc2C1(F)F.
What is the InChIKey of 3,3-difluoro-5-nitro-1H-indol-2-one?
The InChIKey is PSDGQZWIFFGALL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4F2N2O3/c2*9-8(10)5-3-4(12(14)15)1-2-6(5)11-7(8)13/h2*1-3H,(H,11,13).
What are the key properties of 3,3-difluoro-5-nitro-1H-indol-2-one?
3,3-difluoro-5-nitro-1H-indol-2-one has a molecular weight of 428.25 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-nitro-1H-indol-2-one is sourced from PubChem (CID 139059513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).