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

C14H8Cl2N2O2 — CID 51057512

IUPAC2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1.O
InChIInChI=1S/C14H6Cl2N2O.H2O/c15-12-3-1-10(6-13(12)16)14-4-2-11(19-14)5-9(7-17)8-18;/h1-6H;1H2
InChIKeyRVUIZYDOPRWWPH-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.86
Rot. Bonds2

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

2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate (PubChem CID 51057512) has the molecular formula C14H8Cl2N2O2 and a molecular weight of 307.14 g/mol. Its IUPAC name is 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate.

Molecular Properties

Compound Name2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
PubChem CID51057512
Molecular FormulaC14H8Cl2N2O2
Molecular Weight307.14 g/mol
Exact Mass306.00
IUPAC Name2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1.O
InChIInChI=1S/C14H6Cl2N2O.H2O/c15-12-3-1-10(6-13(12)16)14-4-2-11(19-14)5-9(7-17)8-18;/h1-6H;1H2
InChIKeyRVUIZYDOPRWWPH-UHFFFAOYSA-N
XLogP3.86
TPSA92.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.86
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
CID 800300
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
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18231308
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate?
The IUPAC name of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate (CID 51057512) is 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate.
What is the SMILES notation for 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate?
The canonical SMILES for 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate is N#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1.O.
What is the InChIKey of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate?
The InChIKey is RVUIZYDOPRWWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2N2O.H2O/c15-12-3-1-10(6-13(12)16)14-4-2-11(19-14)5-9(7-17)8-18;/h1-6H;1H2.
What are the key properties of 2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate?
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate has a molecular weight of 307.14 g/mol, XLogP of 3.86, 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;hydrate is sourced from PubChem (CID 51057512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).