2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile

C13H5IN2O — CID 135210399

IUPAC2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C\I)C(=O)c2ccccc21
InChIInChI=1S/C13H5IN2O/c14-5-11-12(8(6-15)7-16)9-3-1-2-4-10(9)13(11)17/h1-5H/b11-5+
InChIKeyDOVZHIJGJQWYPD-VZUCSPMQSA-N
MW332.10 g/mol
LogP3.00
Rot. Bonds

About 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile

2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 135210399) has the molecular formula C13H5IN2O and a molecular weight of 332.10 g/mol. Its IUPAC name is 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID135210399
Molecular FormulaC13H5IN2O
Molecular Weight332.10 g/mol
Exact Mass331.94
IUPAC Name2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C\I)C(=O)c2ccccc21
InChIInChI=1S/C13H5IN2O/c14-5-11-12(8(6-15)7-16)9-3-1-2-4-10(9)13(11)17/h1-5H/b11-5+
InChIKeyDOVZHIJGJQWYPD-VZUCSPMQSA-N
XLogP3.00
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-[2,3-bis(ethenyl)-4-oxonaphthalen-1-ylidene]propanedinitrile
CID 145410467
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722
2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile
CID 153023687
2-[(2Z)-2-[[4-methyl-5-(1-sulfanylethenyl)thiolan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 149372948
2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170175090
2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 102085393
2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile
CID 89116270
2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 122398920
2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 158011968
2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138637337
2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170018759

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile (CID 135210399) is 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C\I)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is DOVZHIJGJQWYPD-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H5IN2O/c14-5-11-12(8(6-15)7-16)9-3-1-2-4-10(9)13(11)17/h1-5H/b11-5+.
What are the key properties of 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 332.10 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 135210399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).