3-(diisocyanomethylidene)-5,6-difluoroinden-1-one

C12H4F2N2O — CID 166511293

IUPAC3-(diisocyanomethylidene)-5,6-difluoroinden-1-one
SMILES[C-]#[N+]C([N+]#[C-])=C1CC(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H4F2N2O/c1-15-12(16-2)8-5-11(17)7-4-10(14)9(13)3-6(7)8/h3-4H,5H2
InChIKeyZFWPASMFSDTHBM-UHFFFAOYSA-N
MW230.17 g/mol
LogP3.06
Rot. Bonds

About 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one

3-(diisocyanomethylidene)-5,6-difluoroinden-1-one (PubChem CID 166511293) has the molecular formula C12H4F2N2O and a molecular weight of 230.17 g/mol. Its IUPAC name is 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one.

Molecular Properties

Compound Name3-(diisocyanomethylidene)-5,6-difluoroinden-1-one
PubChem CID166511293
Molecular FormulaC12H4F2N2O
Molecular Weight230.17 g/mol
Exact Mass230.03
IUPAC Name3-(diisocyanomethylidene)-5,6-difluoroinden-1-one
SMILES[C-]#[N+]C([N+]#[C-])=C1CC(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H4F2N2O/c1-15-12(16-2)8-5-11(17)7-4-10(14)9(13)3-6(7)8/h3-4H,5H2
InChIKeyZFWPASMFSDTHBM-UHFFFAOYSA-N
XLogP3.06
TPSA25.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
CID 172525597
(3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one
CID 159721191
6-chloro-3-fluoro-7-hydroxy-2H-acenaphthylen-1-one
CID 172860616
2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159843050
5,6-difluoro-1,2-dihydroindol-3-one
CID 175758508
(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
CID 140830387
5,13-dihydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-8,10-dione
CID 167616172
5,6-dimethylindene-1,3-dione
CID 15140857
5,6-difluoro-1,3-dihydroinden-2-one
CID 53408037
6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one
CID 61288706
1,2,4-trifluoro-5-(2,4,5-trifluorophenyl)benzene
CID 58769561
2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159843049

Frequently Asked Questions

What is the IUPAC name of 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one?
The IUPAC name of 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one (CID 166511293) is 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one.
What is the SMILES notation for 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one?
The canonical SMILES for 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one is [C-]#[N+]C([N+]#[C-])=C1CC(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one?
The InChIKey is ZFWPASMFSDTHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F2N2O/c1-15-12(16-2)8-5-11(17)7-4-10(14)9(13)3-6(7)8/h3-4H,5H2.
What are the key properties of 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one?
3-(diisocyanomethylidene)-5,6-difluoroinden-1-one has a molecular weight of 230.17 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diisocyanomethylidene)-5,6-difluoroinden-1-one is sourced from PubChem (CID 166511293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).