2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile

C18H6N6 — CID 100969781

IUPAC2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(C=C(C#N)C#N)cc(C=C(C#N)C#N)c1
InChIInChI=1S/C18H6N6/c19-7-16(8-20)4-13-1-14(5-17(9-21)10-22)3-15(2-13)6-18(11-23)12-24/h1-6H
InChIKeyJVXXEKBZOXWKMG-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.98
Rot. Bonds3

About 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile

2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile (PubChem CID 100969781) has the molecular formula C18H6N6 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
PubChem CID100969781
Molecular FormulaC18H6N6
Molecular Weight306.29 g/mol
Exact Mass306.07
IUPAC Name2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(C=C(C#N)C#N)cc(C=C(C#N)C#N)c1
InChIInChI=1S/C18H6N6/c19-7-16(8-20)4-13-1-14(5-17(9-21)10-22)3-15(2-13)6-18(11-23)12-24/h1-6H
InChIKeyJVXXEKBZOXWKMG-UHFFFAOYSA-N
XLogP2.98
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,5-bis(ethenyl)phenyl]methylidene]propanedinitrile
CID 155672171
2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
CID 3963824
2-[(3,4-difluorophenyl)methylidene]propanedinitrile
CID 786126
2-[(5-methylfuran-3-yl)methylidene]propanedinitrile
CID 154883998
(2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile
CID 58066431
2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
CID 88766996
[4-(2,2-dicyanoethenyl)phenyl]boronic acid
CID 55255339
2-[(2-amino-4-pyridinyl)methylidene]propanedinitrile
CID 130054771
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2-(1-benzotellurophen-5-ylmethylidene)propanedinitrile
CID 87575918
2-(1-benzotellurophen-6-ylmethylidene)propanedinitrile
CID 87575792

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile (CID 100969781) is 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cc(C=C(C#N)C#N)cc(C=C(C#N)C#N)c1.
What is the InChIKey of 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile?
The InChIKey is JVXXEKBZOXWKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6N6/c19-7-16(8-20)4-13-1-14(5-17(9-21)10-22)3-15(2-13)6-18(11-23)12-24/h1-6H.
What are the key properties of 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile?
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile has a molecular weight of 306.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 100969781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).