1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide

C10H8FN5O2 — CID 176523965

IUPAC1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide
SMILESNC(N)=[N+]([O-])N=C=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C10H8FN5O2/c11-5-1-2-8-6(3-5)7(9(17)15-8)4-14-16(18)10(12)13/h1-3H,12-13H2,(H,15,17)
InChIKeyFECLGHLMMWDQIX-UHFFFAOYSA-N
MW249.21 g/mol
LogP-0.47
Rot. Bonds1

About 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide

1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide (PubChem CID 176523965) has the molecular formula C10H8FN5O2 and a molecular weight of 249.21 g/mol. Its IUPAC name is 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide.

Molecular Properties

Compound Name1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide
PubChem CID176523965
Molecular FormulaC10H8FN5O2
Molecular Weight249.21 g/mol
Exact Mass249.07
IUPAC Name1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide
SMILESNC(N)=[N+]([O-])N=C=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C10H8FN5O2/c11-5-1-2-8-6(3-5)7(9(17)15-8)4-14-16(18)10(12)13/h1-3H,12-13H2,(H,15,17)
InChIKeyFECLGHLMMWDQIX-UHFFFAOYSA-N
XLogP-0.47
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-methoxyimino-1H-indol-2-one
CID 137234814
2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid
CID 57367546
CID 73212798
CID 73212798
3-(dimethylaminomethylidene)-5-fluoro-1H-indol-2-one
CID 70497193
3-benzylidene-5-fluoro-1H-indol-2-one
CID 4245425
(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 25058967
(3Z)-5-fluoro-3-(1H-1,2,4-triazol-5-ylimino)-1H-indol-2-one
CID 135535912
3,3-diazido-6-fluoro-1H-quinoline-2,4-dione
CID 2786230
5-fluoro-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 171130402
benzene;5-fluoroisoindole-1,3-dione
CID 174849792
5-fluoro-2-hydroxy-1,2-dihydroindol-3-one
CID 129015122
(3Z)-5-fluoro-3-[(4-methyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 59079660

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide?
The IUPAC name of 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide (CID 176523965) is 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide.
What is the SMILES notation for 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide?
The canonical SMILES for 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide is NC(N)=[N+]([O-])N=C=C1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide?
The InChIKey is FECLGHLMMWDQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5O2/c11-5-1-2-8-6(3-5)7(9(17)15-8)4-14-16(18)10(12)13/h1-3H,12-13H2,(H,15,17).
What are the key properties of 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide?
1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide has a molecular weight of 249.21 g/mol, XLogP of -0.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide is sourced from PubChem (CID 176523965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).