6,8-difluoro-3-nitrochromen-2-one

C9H3F2NO4 — CID 83397303

IUPAC6,8-difluoro-3-nitrochromen-2-one
SMILESO=c1oc2c(F)cc(F)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C9H3F2NO4/c10-5-1-4-2-7(12(14)15)9(13)16-8(4)6(11)3-5/h1-3H
InChIKeyGRFFCPDGPOBSGQ-UHFFFAOYSA-N
MW227.12 g/mol
LogP1.98
Rot. Bonds1

About 6,8-difluoro-3-nitrochromen-2-one

6,8-difluoro-3-nitrochromen-2-one (PubChem CID 83397303) has the molecular formula C9H3F2NO4 and a molecular weight of 227.12 g/mol. Its IUPAC name is 6,8-difluoro-3-nitrochromen-2-one.

Molecular Properties

Compound Name6,8-difluoro-3-nitrochromen-2-one
PubChem CID83397303
Molecular FormulaC9H3F2NO4
Molecular Weight227.12 g/mol
Exact Mass227.00
IUPAC Name6,8-difluoro-3-nitrochromen-2-one
SMILESO=c1oc2c(F)cc(F)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C9H3F2NO4/c10-5-1-4-2-7(12(14)15)9(13)16-8(4)6(11)3-5/h1-3H
InChIKeyGRFFCPDGPOBSGQ-UHFFFAOYSA-N
XLogP1.98
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2,4-difluoro-6-nitrobenzonitrile
CID 119017167
4-fluoro-5-nitro-1H-pyridin-2-one
CID 118833070
6-bromo-8-nitro-2-oxochromene-3-carboxylic acid
CID 21236027
2-nitrobenzo[f]chromen-3-one
CID 13399886
2-(2,4-difluoro-6-nitrophenyl)acetonitrile
CID 119024673
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
3-(2,4-difluoro-6-nitrophenyl)pyrrole-2,5-dione
CID 106695119
(3-nitro-2-oxochromen-6-yl) acetate
CID 10014936
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate
CID 165353399

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3-nitrochromen-2-one?
The IUPAC name of 6,8-difluoro-3-nitrochromen-2-one (CID 83397303) is 6,8-difluoro-3-nitrochromen-2-one.
What is the SMILES notation for 6,8-difluoro-3-nitrochromen-2-one?
The canonical SMILES for 6,8-difluoro-3-nitrochromen-2-one is O=c1oc2c(F)cc(F)cc2cc1[N+](=O)[O-].
What is the InChIKey of 6,8-difluoro-3-nitrochromen-2-one?
The InChIKey is GRFFCPDGPOBSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F2NO4/c10-5-1-4-2-7(12(14)15)9(13)16-8(4)6(11)3-5/h1-3H.
What are the key properties of 6,8-difluoro-3-nitrochromen-2-one?
6,8-difluoro-3-nitrochromen-2-one has a molecular weight of 227.12 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-nitrochromen-2-one is sourced from PubChem (CID 83397303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).