2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile

C13H9N3O — CID 129307548

IUPAC2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
SMILESCn1cccc1-c1ccc(C=C(C#N)C#N)o1
InChIInChI=1S/C13H9N3O/c1-16-6-2-3-12(16)13-5-4-11(17-13)7-10(8-14)9-15/h2-7H,1H3
InChIKeyYXCFRTSFIRULFU-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.72
Rot. Bonds2

About 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile

2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile (PubChem CID 129307548) has the molecular formula C13H9N3O and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
PubChem CID129307548
Molecular FormulaC13H9N3O
Molecular Weight223.23 g/mol
Exact Mass223.07
IUPAC Name2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
SMILESCn1cccc1-c1ccc(C=C(C#N)C#N)o1
InChIInChI=1S/C13H9N3O/c1-16-6-2-3-12(16)13-5-4-11(17-13)7-10(8-14)9-15/h2-7H,1H3
InChIKeyYXCFRTSFIRULFU-UHFFFAOYSA-N
XLogP2.72
TPSA65.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(1-phenylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 129307554
2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 137390612
2-[[5-[5-(1-methylpyrrol-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 132516004
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]propanedinitrile
CID 736983
2-[[5-(1-phenylprop-1-en-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 59920416
2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile
CID 22899761
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile
CID 71372843

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile (CID 129307548) is 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile is Cn1cccc1-c1ccc(C=C(C#N)C#N)o1.
What is the InChIKey of 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile?
The InChIKey is YXCFRTSFIRULFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O/c1-16-6-2-3-12(16)13-5-4-11(17-13)7-10(8-14)9-15/h2-7H,1H3.
What are the key properties of 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile?
2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile has a molecular weight of 223.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 129307548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).