(3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one

C15H11F2NO — CID 159721191

IUPAC(3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one
SMILES[C-]#[N+]/C(C)=C1/C(=C(C)C)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C15H11F2NO/c1-7(2)13-14(8(3)18-4)9-5-11(16)12(17)6-10(9)15(13)19/h5-6H,1-3H3/b14-8+
InChIKeyJYLFHEUTFQVGAB-RIYZIHGNSA-N
MW259.25 g/mol
LogP4.15
Rot. Bonds

About (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one

(3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one (PubChem CID 159721191) has the molecular formula C15H11F2NO and a molecular weight of 259.25 g/mol. Its IUPAC name is (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one.

Molecular Properties

Compound Name(3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one
PubChem CID159721191
Molecular FormulaC15H11F2NO
Molecular Weight259.25 g/mol
Exact Mass259.08
IUPAC Name(3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one
SMILES[C-]#[N+]/C(C)=C1/C(=C(C)C)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C15H11F2NO/c1-7(2)13-14(8(3)18-4)9-5-11(16)12(17)6-10(9)15(13)19/h5-6H,1-3H3/b14-8+
InChIKeyJYLFHEUTFQVGAB-RIYZIHGNSA-N
XLogP4.15
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
CID 140830387
2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 165058009
(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164949693
3-(diisocyanomethylidene)-5,6-difluoroinden-1-one
CID 166511293
(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164950207
2-[(2Z)-2-[[10-[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 166504593
2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 165050699
2-[(5E)-5-[5-(5,6-difluoro-1,3-dioxoinden-2-ylidene)thiophen-2-ylidene]thiophen-2-ylidene]-5,6-difluoroindene-1,3-dione
CID 171734497
2-[(2Z)-2-[[11-[4-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 166504585
2-ethyl-5,6-difluoroisoindole-1,3-dione
CID 58482849
2-[(2Z)-2-[[11-[4-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 166504609
(2Z)-2-[(2Z)-2-[[4-(2-butyloctoxy)-5-[10-[3-(2-butyloctoxy)-5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164831298

Frequently Asked Questions

What is the IUPAC name of (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one?
The IUPAC name of (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one (CID 159721191) is (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one.
What is the SMILES notation for (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one?
The canonical SMILES for (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one is [C-]#[N+]/C(C)=C1/C(=C(C)C)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one?
The InChIKey is JYLFHEUTFQVGAB-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H11F2NO/c1-7(2)13-14(8(3)18-4)9-5-11(16)12(17)6-10(9)15(13)19/h5-6H,1-3H3/b14-8+.
What are the key properties of (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one?
(3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one has a molecular weight of 259.25 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one is sourced from PubChem (CID 159721191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).