3,3-diazido-6-fluoro-1H-quinoline-2,4-dione

C9H4FN7O2 — CID 2786230

IUPAC3,3-diazido-6-fluoro-1H-quinoline-2,4-dione
SMILES[N-]=[N+]=NC1(N=[N+]=[N-])C(=O)Nc2ccc(F)cc2C1=O
InChIInChI=1S/C9H4FN7O2/c10-4-1-2-6-5(3-4)7(18)9(14-16-11,15-17-12)8(19)13-6/h1-3H,(H,13,19)
InChIKeyPEJUQHSFYIXUQK-UHFFFAOYSA-N
MW261.18 g/mol
LogP2.28
Rot. Bonds2

About 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione

3,3-diazido-6-fluoro-1H-quinoline-2,4-dione (PubChem CID 2786230) has the molecular formula C9H4FN7O2 and a molecular weight of 261.18 g/mol. Its IUPAC name is 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione.

Molecular Properties

Compound Name3,3-diazido-6-fluoro-1H-quinoline-2,4-dione
PubChem CID2786230
Molecular FormulaC9H4FN7O2
Molecular Weight261.18 g/mol
Exact Mass261.04
IUPAC Name3,3-diazido-6-fluoro-1H-quinoline-2,4-dione
SMILES[N-]=[N+]=NC1(N=[N+]=[N-])C(=O)Nc2ccc(F)cc2C1=O
InChIInChI=1S/C9H4FN7O2/c10-4-1-2-6-5(3-4)7(18)9(14-16-11,15-17-12)8(19)13-6/h1-3H,(H,13,19)
InChIKeyPEJUQHSFYIXUQK-UHFFFAOYSA-N
XLogP2.28
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3,3-bis(3-methylbut-2-enyl)-1H-quinoline-2,4-dione
CID 51349402
3-azido-6-chloro-3-phenyl-1H-quinoline-2,4-dione
CID 592804
5-fluoro-3-methoxyimino-1H-indol-2-one
CID 137234814
(3S)-3-amino-6-fluoro-3-methyl-1H-indol-2-one
CID 130731291
3-amino-6-fluoro-3-methyl-1H-indol-2-one
CID 130059248
benzene;5-fluoroisoindole-1,3-dione
CID 174849792
2-butyl-5-fluoro-2-prop-2-enyl-1H-indol-3-one
CID 177460445
3-(dimethylaminomethylidene)-5-fluoro-1H-indol-2-one
CID 70497193
1,1-diamino-N-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methylideneamino]methanimine oxide
CID 176523965
2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid
CID 57367546
3,5-difluoro-3-(trifluoromethyl)-1H-indol-2-one
CID 166482233
5-fluoro-2',3'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58482281

Frequently Asked Questions

What is the IUPAC name of 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione?
The IUPAC name of 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione (CID 2786230) is 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione.
What is the SMILES notation for 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione?
The canonical SMILES for 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione is [N-]=[N+]=NC1(N=[N+]=[N-])C(=O)Nc2ccc(F)cc2C1=O.
What is the InChIKey of 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione?
The InChIKey is PEJUQHSFYIXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FN7O2/c10-4-1-2-6-5(3-4)7(18)9(14-16-11,15-17-12)8(19)13-6/h1-3H,(H,13,19).
What are the key properties of 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione?
3,3-diazido-6-fluoro-1H-quinoline-2,4-dione has a molecular weight of 261.18 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diazido-6-fluoro-1H-quinoline-2,4-dione is sourced from PubChem (CID 2786230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).