2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile

C23H12N4O — CID 174300104

IUPAC2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=C2c3cccnc3-c3ncccc32)C(O)c2ccccc21
InChIInChI=1S/C23H12N4O/c24-11-13(12-25)18-14-5-1-2-6-15(14)23(28)20(18)19-16-7-3-9-26-21(16)22-17(19)8-4-10-27-22/h1-10,23,28H
InChIKeyCFJNZPZZHFHYEB-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.81
Rot. Bonds

About 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile

2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile (PubChem CID 174300104) has the molecular formula C23H12N4O and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile
PubChem CID174300104
Molecular FormulaC23H12N4O
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Name2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=C2c3cccnc3-c3ncccc32)C(O)c2ccccc21
InChIInChI=1S/C23H12N4O/c24-11-13(12-25)18-14-5-1-2-6-15(14)23(28)20(18)19-16-7-3-9-26-21(16)22-17(19)8-4-10-27-22/h1-10,23,28H
InChIKeyCFJNZPZZHFHYEB-UHFFFAOYSA-N
XLogP3.81
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile with MolForge

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Related Compounds

5-Phenyl-5H-indeno[1,2-b]pyridin-5-ol
CID 2767764
5H-Indeno[1,2-b]pyridin-5-ol, 4-methyl-
CID 11159919
9H-Indeno(2,1-b)pyridin-9-ol
CID 3062120
6-phenyl-7H-indeno[2,3-c][1,5]naphthyridin-7-ol
CID 127034290
5H-indeno[1,2-b]pyridin-5-ol
CID 3814761
9-(beta-Hydroxy-beta-phenylethyl)-4-azafluorene
CID 129793794
3,13-Diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
CID 43829317
5-biphenyl-2-yl-5H-cyclopenta[2,1-b;3,4-b']dipyridin-5-ol
CID 69412952
5-Phenyl-5H-cyclopenta[2,1-b:3,4-b']dipyridin-5-ol
CID 101866341
2,2-bis(pyridin-2-ylmethyl)-1H-acenaphthylen-1-ol
CID 15678643
1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 136540576
5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile
CID 156859219

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile (CID 174300104) is 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1C(=C2c3cccnc3-c3ncccc32)C(O)c2ccccc21.
What is the InChIKey of 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile?
The InChIKey is CFJNZPZZHFHYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N4O/c24-11-13(12-25)18-14-5-1-2-6-15(14)23(28)20(18)19-16-7-3-9-26-21(16)22-17(19)8-4-10-27-22/h1-10,23,28H.
What are the key properties of 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile?
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile has a molecular weight of 360.38 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174300104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).