2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile

C14H6Cl2N2O — CID 800300

IUPAC2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H6Cl2N2O/c15-12-3-1-10(6-13(12)16)14-4-2-11(19-14)5-9(7-17)8-18/h1-6H
InChIKeyLQVFSAIOBXQFHF-UHFFFAOYSA-N
MW289.12 g/mol
LogP4.68
Rot. Bonds2

About 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile

2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile (PubChem CID 800300) has the molecular formula C14H6Cl2N2O and a molecular weight of 289.12 g/mol. Its IUPAC name is 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
PubChem CID800300
Molecular FormulaC14H6Cl2N2O
Molecular Weight289.12 g/mol
Exact Mass287.99
IUPAC Name2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H6Cl2N2O/c15-12-3-1-10(6-13(12)16)14-4-2-11(19-14)5-9(7-17)8-18/h1-6H
InChIKeyLQVFSAIOBXQFHF-UHFFFAOYSA-N
XLogP4.68
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828437
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126374267
(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]prop-1-en-2-amine
CID 70655963
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886032
2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
CID 50884678
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9212327
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 34260057
(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18231308

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile (CID 800300) is 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile?
The InChIKey is LQVFSAIOBXQFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2N2O/c15-12-3-1-10(6-13(12)16)14-4-2-11(19-14)5-9(7-17)8-18/h1-6H.
What are the key properties of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile?
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile has a molecular weight of 289.12 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 800300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).