(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile

C15H8F2N2O — CID 140830387

IUPAC(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(=C(C)C)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C15H8F2N2O/c1-7(2)13-14(12(6-18)19-3)8-4-10(16)11(17)5-9(8)15(13)20/h4-5H,1-2H3/b14-12-
InChIKeyDODFVWAZBAONPD-OWBHPGMISA-N
MW270.24 g/mol
LogP3.65
Rot. Bonds

About (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile

(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile (PubChem CID 140830387) has the molecular formula C15H8F2N2O and a molecular weight of 270.24 g/mol. Its IUPAC name is (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
PubChem CID140830387
Molecular FormulaC15H8F2N2O
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(=C(C)C)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C15H8F2N2O/c1-7(2)13-14(12(6-18)19-3)8-4-10(16)11(17)5-9(8)15(13)20/h4-5H,1-2H3/b14-12-
InChIKeyDODFVWAZBAONPD-OWBHPGMISA-N
XLogP3.65
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5,6-difluoro-3-(1-isocyanoethylidene)-2-propan-2-ylideneinden-1-one
CID 159721191
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
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
(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
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
(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-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
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-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
CID 166497987
2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
CID 165028829
CID 165028829

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile (CID 140830387) is (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C(=C(C)C)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile?
The InChIKey is DODFVWAZBAONPD-OWBHPGMISA-N. The full InChI is InChI=1S/C15H8F2N2O/c1-7(2)13-14(12(6-18)19-3)8-4-10(16)11(17)5-9(8)15(13)20/h4-5H,1-2H3/b14-12-.
What are the key properties of (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile?
(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile has a molecular weight of 270.24 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 140830387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).