2-(3-methylperoxyinden-1-ylidene)propanedinitrile

C13H8N2O2 — CID 143158103

IUPAC2-(3-methylperoxyinden-1-ylidene)propanedinitrile
SMILESCOOC1=CC(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C13H8N2O2/c1-16-17-13-6-12(9(7-14)8-15)10-4-2-3-5-11(10)13/h2-6H,1H3
InChIKeyIXALZZQOZMMIQV-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.42
Rot. Bonds2

About 2-(3-methylperoxyinden-1-ylidene)propanedinitrile

2-(3-methylperoxyinden-1-ylidene)propanedinitrile (PubChem CID 143158103) has the molecular formula C13H8N2O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-(3-methylperoxyinden-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-methylperoxyinden-1-ylidene)propanedinitrile
PubChem CID143158103
Molecular FormulaC13H8N2O2
Molecular Weight224.22 g/mol
Exact Mass224.06
IUPAC Name2-(3-methylperoxyinden-1-ylidene)propanedinitrile
SMILESCOOC1=CC(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C13H8N2O2/c1-16-17-13-6-12(9(7-14)8-15)10-4-2-3-5-11(10)13/h2-6H,1H3
InChIKeyIXALZZQOZMMIQV-UHFFFAOYSA-N
XLogP2.42
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylinden-1-ylidene)propanedinitrile
CID 102364192
[2-cyano-2-[3-(dicyanomethylidene)inden-1-yl]ethenylidene]azanide
CID 74655431
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propanedinitrile
CID 13426325
2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile
CID 132603976
2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile
CID 101158664
2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile
CID 176911718
2-(3-methyl-2,3-dihydroinden-1-ylidene)propanedinitrile
CID 130570318
2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
CID 173433302
acetonitrile;biphenylene
CID 23213528
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
CID 102239391
2-(1-cyano-6-methoxy-2-methylquinolin-4-ylidene)propanedinitrile
CID 175127901

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylperoxyinden-1-ylidene)propanedinitrile?
The IUPAC name of 2-(3-methylperoxyinden-1-ylidene)propanedinitrile (CID 143158103) is 2-(3-methylperoxyinden-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-methylperoxyinden-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-methylperoxyinden-1-ylidene)propanedinitrile is COOC1=CC(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-(3-methylperoxyinden-1-ylidene)propanedinitrile?
The InChIKey is IXALZZQOZMMIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2/c1-16-17-13-6-12(9(7-14)8-15)10-4-2-3-5-11(10)13/h2-6H,1H3.
What are the key properties of 2-(3-methylperoxyinden-1-ylidene)propanedinitrile?
2-(3-methylperoxyinden-1-ylidene)propanedinitrile has a molecular weight of 224.22 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylperoxyinden-1-ylidene)propanedinitrile is sourced from PubChem (CID 143158103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).